propyl (Z)-3-acetyl-2-ethylhex-2-enoate

C13H22O3 — CID 59058843

IUPACpropyl (Z)-3-acetyl-2-ethylhex-2-enoate
SMILESCCCOC(=O)/C(CC)=C(/CCC)C(C)=O
InChIInChI=1S/C13H22O3/c1-5-8-12(10(4)14)11(7-3)13(15)16-9-6-2/h5-9H2,1-4H3/b12-11-
InChIKeyHUJAVINCVTWVAM-QXMHVHEDSA-N
MW226.32 g/mol
LogP3.04
Rot. Bonds7

About propyl (Z)-3-acetyl-2-ethylhex-2-enoate

propyl (Z)-3-acetyl-2-ethylhex-2-enoate (PubChem CID 59058843) has the molecular formula C13H22O3 and a molecular weight of 226.32 g/mol. Its IUPAC name is propyl (Z)-3-acetyl-2-ethylhex-2-enoate.

Molecular Properties

Compound Namepropyl (Z)-3-acetyl-2-ethylhex-2-enoate
PubChem CID59058843
Molecular FormulaC13H22O3
Molecular Weight226.32 g/mol
Exact Mass226.16
IUPAC Namepropyl (Z)-3-acetyl-2-ethylhex-2-enoate
SMILESCCCOC(=O)/C(CC)=C(/CCC)C(C)=O
InChIInChI=1S/C13H22O3/c1-5-8-12(10(4)14)11(7-3)13(15)16-9-6-2/h5-9H2,1-4H3/b12-11-
InChIKeyHUJAVINCVTWVAM-QXMHVHEDSA-N
XLogP3.04
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.32
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze propyl (Z)-3-acetyl-2-ethylhex-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-Butyl-4-methyl-furan-2(5h)-one
CID 14616858
Pestalafuranone C
CID 139585320
mollisolactone B
CID 127036038
6-Oxodendrolasinolide
CID 23726439
3-[(3E,7E)-4,8,12-trimethyl-10-oxotrideca-3,7,11-trienyl]-2H-furan-5-one
CID 57407877
3-(4,8-dimethyl-6-oxonona-3,7-dienyl)-2H-furan-5-one
CID 73049909
3-(4,8,12-trimethyl-10-oxotrideca-3,7,11-trienyl)-2H-furan-5-one
CID 76525652
9-Oxofarnesyl acetate
CID 129716175
4,5-Dimethyl-cyclohexa-1,4-diene-1,2-dicarboxylic acid diethyl ester
CID 11594021
Ethyl 2-cyclohexylidenepropanoate
CID 12532726
Ethyl 2,3-dimethyl-2-nonenoate
CID 6372197
ethyl (E)-3-methyl-4-oxohept-2-enoate
CID 15717589

Frequently Asked Questions

What is the IUPAC name of propyl (Z)-3-acetyl-2-ethylhex-2-enoate?
The IUPAC name of propyl (Z)-3-acetyl-2-ethylhex-2-enoate (CID 59058843) is propyl (Z)-3-acetyl-2-ethylhex-2-enoate.
What is the SMILES notation for propyl (Z)-3-acetyl-2-ethylhex-2-enoate?
The canonical SMILES for propyl (Z)-3-acetyl-2-ethylhex-2-enoate is CCCOC(=O)/C(CC)=C(/CCC)C(C)=O.
What is the InChIKey of propyl (Z)-3-acetyl-2-ethylhex-2-enoate?
The InChIKey is HUJAVINCVTWVAM-QXMHVHEDSA-N. The full InChI is InChI=1S/C13H22O3/c1-5-8-12(10(4)14)11(7-3)13(15)16-9-6-2/h5-9H2,1-4H3/b12-11-.
What are the key properties of propyl (Z)-3-acetyl-2-ethylhex-2-enoate?
propyl (Z)-3-acetyl-2-ethylhex-2-enoate has a molecular weight of 226.32 g/mol, XLogP of 3.04, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propyl (Z)-3-acetyl-2-ethylhex-2-enoate is sourced from PubChem (CID 59058843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).