Ethyl 2-acetyl-6-methyl-5-heptenoate

C12H20O3 — CID 12705511

IUPACethyl 2-acetyl-6-methylhept-5-enoate
SMILESCCOC(=O)C(CCC=C(C)C)C(=O)C
InChIInChI=1S/C12H20O3/c1-5-15-12(14)11(10(4)13)8-6-7-9(2)3/h7,11H,5-6,8H2,1-4H3
InChIKeySFSRTJMCPONCCW-UHFFFAOYSA-N
MW212.28 g/mol
LogP2.70
Rot. Bonds7

About Ethyl 2-acetyl-6-methyl-5-heptenoate

Ethyl 2-acetyl-6-methyl-5-heptenoate (PubChem CID 12705511) has the molecular formula C12H20O3 and a molecular weight of 212.28 g/mol. Its IUPAC name is ethyl 2-acetyl-6-methylhept-5-enoate.

Molecular Properties

Compound NameEthyl 2-acetyl-6-methyl-5-heptenoate
PubChem CID12705511
Molecular FormulaC12H20O3
Molecular Weight212.28 g/mol
Exact Mass212.14
IUPAC Nameethyl 2-acetyl-6-methylhept-5-enoate
SMILESCCOC(=O)C(CCC=C(C)C)C(=O)C
InChIInChI=1S/C12H20O3/c1-5-15-12(14)11(10(4)13)8-6-7-9(2)3/h7,11H,5-6,8H2,1-4H3
InChIKeySFSRTJMCPONCCW-UHFFFAOYSA-N
XLogP2.70
TPSA43.40 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms15
Complexity250

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.28
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze Ethyl 2-acetyl-6-methyl-5-heptenoate 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

Citronellyl propionate
CID 8834
Citronellyl butyrate
CID 8835
Hexanoic acid, 3,7-dimethyl-6-octen-1-yl ester
CID 114416
Citronellyl isobutyrate
CID 60985
Citronellyl valerate
CID 61416
Citronellyl isovalerate
CID 111440
4-Pentenoic acid, 2-acetyl-4-methyl-, ethyl ester
CID 97705
Ethyl 6-Methyl-2-oxo-3-cyclohexene-1-carboxylate (mixture of isomers)
CID 549414
3,7-Dimethyloct-6-enyl 2-methylbutyrate
CID 3020680
Ethyl 2-methyl-3-oxohept-6-enoate
CID 10954205
Butyl cyclohex-3-ene-1-carboxylate
CID 3015950
6-Octen-1-ol, 3,7-dimethyl-, propanoate, (R)-
CID 38989039

Frequently Asked Questions

What is the IUPAC name of Ethyl 2-acetyl-6-methyl-5-heptenoate?
The IUPAC name of Ethyl 2-acetyl-6-methyl-5-heptenoate (CID 12705511) is ethyl 2-acetyl-6-methylhept-5-enoate.
What is the SMILES notation for Ethyl 2-acetyl-6-methyl-5-heptenoate?
The canonical SMILES for Ethyl 2-acetyl-6-methyl-5-heptenoate is CCOC(=O)C(CCC=C(C)C)C(=O)C.
What is the InChIKey of Ethyl 2-acetyl-6-methyl-5-heptenoate?
The InChIKey is SFSRTJMCPONCCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O3/c1-5-15-12(14)11(10(4)13)8-6-7-9(2)3/h7,11H,5-6,8H2,1-4H3.
What are the key properties of Ethyl 2-acetyl-6-methyl-5-heptenoate?
Ethyl 2-acetyl-6-methyl-5-heptenoate has a molecular weight of 212.28 g/mol, XLogP of 2.70, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for Ethyl 2-acetyl-6-methyl-5-heptenoate is sourced from PubChem (CID 12705511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).