[(E)-3,7-dimethyl-6-oxooct-2-enyl] acetate

C12H20O3 — CID 15694701

IUPAC[(E)-3,7-dimethyl-6-oxooct-2-enyl] acetate
SMILESCC(=O)OC/C=C(\C)CCC(=O)C(C)C
InChIInChI=1S/C12H20O3/c1-9(2)12(14)6-5-10(3)7-8-15-11(4)13/h7,9H,5-6,8H2,1-4H3/b10-7+
InChIKeyWPSAOXZUSCGGKN-JXMROGBWSA-N
MW212.29 g/mol
LogP2.50
Rot. Bonds6

About [(E)-3,7-dimethyl-6-oxooct-2-enyl] acetate

[(E)-3,7-dimethyl-6-oxooct-2-enyl] acetate (PubChem CID 15694701) has the molecular formula C12H20O3 and a molecular weight of 212.29 g/mol. Its IUPAC name is [(E)-3,7-dimethyl-6-oxooct-2-enyl] acetate.

Molecular Properties

Compound Name[(E)-3,7-dimethyl-6-oxooct-2-enyl] acetate
PubChem CID15694701
Molecular FormulaC12H20O3
Molecular Weight212.29 g/mol
Exact Mass212.14
IUPAC Name[(E)-3,7-dimethyl-6-oxooct-2-enyl] acetate
SMILESCC(=O)OC/C=C(\C)CCC(=O)C(C)C
InChIInChI=1S/C12H20O3/c1-9(2)12(14)6-5-10(3)7-8-15-11(4)13/h7,9H,5-6,8H2,1-4H3/b10-7+
InChIKeyWPSAOXZUSCGGKN-JXMROGBWSA-N
XLogP2.50
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.29
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [(E)-3,7-dimethyl-6-oxooct-2-enyl] acetate 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

Neryl isovalerate
CID 6429039
Geranyl 2-methylbutyrate
CID 6437648
Geranyl isovalerate
CID 5362830
Neryl 2-methylbutanoate
CID 6429034
Butanoic acid, 3-methyl-, (2E)-3,7-dimethyl-2,6-octadienyl ester
CID 19802
3,7-Dimethyloct-2-enyl acetate
CID 5352434
methyl (2E,6E)-3,7,11-trimethyl-10-oxododeca-2,6-dienoate
CID 11010944
2-Methyl-5-(1-methylvinyl)-2-cyclohexen-1-yl isovalerate
CID 216439
Butanoic acid, 2-methyl-5-(1-methylethenyl)-2-cyclohexen-1-yl ester
CID 16205868
ethyl (2E,4E)-3,7,11-trimethyl-10-oxododeca-2,4-dienoate
CID 44284358
Methyl 3,7,11-trimethyl-10-oxododeca-2,6-dienoate
CID 56628530
[(2E)-3,7-dimethylocta-2,6-dienyl] (2R)-2-methylbutanoate
CID 76966091

Frequently Asked Questions

What is the IUPAC name of [(E)-3,7-dimethyl-6-oxooct-2-enyl] acetate?
The IUPAC name of [(E)-3,7-dimethyl-6-oxooct-2-enyl] acetate (CID 15694701) is [(E)-3,7-dimethyl-6-oxooct-2-enyl] acetate.
What is the SMILES notation for [(E)-3,7-dimethyl-6-oxooct-2-enyl] acetate?
The canonical SMILES for [(E)-3,7-dimethyl-6-oxooct-2-enyl] acetate is CC(=O)OC/C=C(\C)CCC(=O)C(C)C.
What is the InChIKey of [(E)-3,7-dimethyl-6-oxooct-2-enyl] acetate?
The InChIKey is WPSAOXZUSCGGKN-JXMROGBWSA-N. The full InChI is InChI=1S/C12H20O3/c1-9(2)12(14)6-5-10(3)7-8-15-11(4)13/h7,9H,5-6,8H2,1-4H3/b10-7+.
What are the key properties of [(E)-3,7-dimethyl-6-oxooct-2-enyl] acetate?
[(E)-3,7-dimethyl-6-oxooct-2-enyl] acetate has a molecular weight of 212.29 g/mol, XLogP of 2.50, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-3,7-dimethyl-6-oxooct-2-enyl] acetate is sourced from PubChem (CID 15694701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).