Geometry & MOs

Info

ID:	2797
PubChem CID:	8573
Reduced:	O2C7H7 (2)
Stoich.:	A2B7C7 (2)
Weight, g/mol:	246.089209
ΔH_f, kcal/mol:	-102.86
Dipole, Da:	6.53
IP(EA), eV:	-10.53(-1.19)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-(3-methylpent-1-yn-3-yloxycarbonyl)benzoic acid

Drug info:

PubChemData

Smile

CCC(C)(C#C)OC(=O)C1=CC=CC=C1C(=O)O

DOS

IR

Vibrations