[(E)-3-acetyloxyhex-4-enyl] 2,2-dimethylpropanoate

C13H22O4 — CID 102029880

IUPAC[(E)-3-acetyloxyhex-4-enyl] 2,2-dimethylpropanoate
SMILESC/C=C/C(CCOC(=O)C(C)(C)C)OC(C)=O
InChIInChI=1S/C13H22O4/c1-6-7-11(17-10(2)14)8-9-16-12(15)13(3,4)5/h6-7,11H,8-9H2,1-5H3/b7-6+
InChIKeyWVAOACCXPIFOGP-VOTSOKGWSA-N
MW242.31 g/mol
LogP2.47
Rot. Bonds5

About [(E)-3-acetyloxyhex-4-enyl] 2,2-dimethylpropanoate

[(E)-3-acetyloxyhex-4-enyl] 2,2-dimethylpropanoate (PubChem CID 102029880) has the molecular formula C13H22O4 and a molecular weight of 242.31 g/mol. Its IUPAC name is [(E)-3-acetyloxyhex-4-enyl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[(E)-3-acetyloxyhex-4-enyl] 2,2-dimethylpropanoate
PubChem CID102029880
Molecular FormulaC13H22O4
Molecular Weight242.31 g/mol
Exact Mass242.15
IUPAC Name[(E)-3-acetyloxyhex-4-enyl] 2,2-dimethylpropanoate
SMILESC/C=C/C(CCOC(=O)C(C)(C)C)OC(C)=O
InChIInChI=1S/C13H22O4/c1-6-7-11(17-10(2)14)8-9-16-12(15)13(3,4)5/h6-7,11H,8-9H2,1-5H3/b7-6+
InChIKeyWVAOACCXPIFOGP-VOTSOKGWSA-N
XLogP2.47
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.31
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [(E)-3-acetyloxyhex-4-enyl] 2,2-dimethylpropanoate 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

trans-2-HEXENYL BUTYRATE
CID 5352461
2-Hexenyl propionate, (2E)-
CID 5352463
Hex-2-enyl butyrate
CID 104485
cis-3,5-Diacetoxy-1-cyclopentene
CID 10192610
3,3,6-Trimethylhepta-1,5-dien-4-yl propanoate
CID 101415797
(Z)-2-Hexenyl propanoate
CID 5352468
(5Z,8Z,11Z,14Z,16S)-16-methyl-1-oxacyclohexadeca-5,8,11,14-tetraen-2-one
CID 10610453
[(E)-hex-4-en-3-yl] acetate
CID 12015313
(E)-2-Hexenyl isobutyrate
CID 5352462
Butanoic acid, 2-hexenyl ester, (Z)-
CID 5352466
[(3R)-7-methylocta-1,6-dien-3-yl] acetate
CID 163035683
[(4S)-3,3,6-trimethylhepta-1,5-dien-4-yl] propanoate
CID 163043628

Frequently Asked Questions

What is the IUPAC name of [(E)-3-acetyloxyhex-4-enyl] 2,2-dimethylpropanoate?
The IUPAC name of [(E)-3-acetyloxyhex-4-enyl] 2,2-dimethylpropanoate (CID 102029880) is [(E)-3-acetyloxyhex-4-enyl] 2,2-dimethylpropanoate.
What is the SMILES notation for [(E)-3-acetyloxyhex-4-enyl] 2,2-dimethylpropanoate?
The canonical SMILES for [(E)-3-acetyloxyhex-4-enyl] 2,2-dimethylpropanoate is C/C=C/C(CCOC(=O)C(C)(C)C)OC(C)=O.
What is the InChIKey of [(E)-3-acetyloxyhex-4-enyl] 2,2-dimethylpropanoate?
The InChIKey is WVAOACCXPIFOGP-VOTSOKGWSA-N. The full InChI is InChI=1S/C13H22O4/c1-6-7-11(17-10(2)14)8-9-16-12(15)13(3,4)5/h6-7,11H,8-9H2,1-5H3/b7-6+.
What are the key properties of [(E)-3-acetyloxyhex-4-enyl] 2,2-dimethylpropanoate?
[(E)-3-acetyloxyhex-4-enyl] 2,2-dimethylpropanoate has a molecular weight of 242.31 g/mol, XLogP of 2.47, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-3-acetyloxyhex-4-enyl] 2,2-dimethylpropanoate is sourced from PubChem (CID 102029880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).