5-ethyl-4-hydroxy-3-methoxy-2-[(E)-6-methylhept-2-en-2-yl]cyclohexan-1-one

C17H30O3 — CID 22661163

IUPAC5-ethyl-4-hydroxy-3-methoxy-2-[(E)-6-methylhept-2-en-2-yl]cyclohexan-1-one
SMILESCCC1CC(=O)C(/C(C)=C/CCC(C)C)C(OC)C1O
InChIInChI=1S/C17H30O3/c1-6-13-10-14(18)15(17(20-5)16(13)19)12(4)9-7-8-11(2)3/h9,11,13,15-17,19H,6-8,10H2,1-5H3/b12-9+
InChIKeyIRHGYEAETSDSDA-FMIVXFBMSA-N
MW282.42 g/mol
LogP3.36
Rot. Bonds6

About 5-ethyl-4-hydroxy-3-methoxy-2-[(E)-6-methylhept-2-en-2-yl]cyclohexan-1-one

5-ethyl-4-hydroxy-3-methoxy-2-[(E)-6-methylhept-2-en-2-yl]cyclohexan-1-one (PubChem CID 22661163) has the molecular formula C17H30O3 and a molecular weight of 282.42 g/mol. Its IUPAC name is 5-ethyl-4-hydroxy-3-methoxy-2-[(E)-6-methylhept-2-en-2-yl]cyclohexan-1-one.

Molecular Properties

Compound Name5-ethyl-4-hydroxy-3-methoxy-2-[(E)-6-methylhept-2-en-2-yl]cyclohexan-1-one
PubChem CID22661163
Molecular FormulaC17H30O3
Molecular Weight282.42 g/mol
Exact Mass282.22
IUPAC Name5-ethyl-4-hydroxy-3-methoxy-2-[(E)-6-methylhept-2-en-2-yl]cyclohexan-1-one
SMILESCCC1CC(=O)C(/C(C)=C/CCC(C)C)C(OC)C1O
InChIInChI=1S/C17H30O3/c1-6-13-10-14(18)15(17(20-5)16(13)19)12(4)9-7-8-11(2)3/h9,11,13,15-17,19H,6-8,10H2,1-5H3/b12-9+
InChIKeyIRHGYEAETSDSDA-FMIVXFBMSA-N
XLogP3.36
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.42
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 5-ethyl-4-hydroxy-3-methoxy-2-[(E)-6-methylhept-2-en-2-yl]cyclohexan-1-one with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-ethyl-4-hydroxy-3-methoxy-2-[(E)-6-methylhept-2-en-2-yl]cyclohexan-1-one?
The IUPAC name of 5-ethyl-4-hydroxy-3-methoxy-2-[(E)-6-methylhept-2-en-2-yl]cyclohexan-1-one (CID 22661163) is 5-ethyl-4-hydroxy-3-methoxy-2-[(E)-6-methylhept-2-en-2-yl]cyclohexan-1-one.
What is the SMILES notation for 5-ethyl-4-hydroxy-3-methoxy-2-[(E)-6-methylhept-2-en-2-yl]cyclohexan-1-one?
The canonical SMILES for 5-ethyl-4-hydroxy-3-methoxy-2-[(E)-6-methylhept-2-en-2-yl]cyclohexan-1-one is CCC1CC(=O)C(/C(C)=C/CCC(C)C)C(OC)C1O.
What is the InChIKey of 5-ethyl-4-hydroxy-3-methoxy-2-[(E)-6-methylhept-2-en-2-yl]cyclohexan-1-one?
The InChIKey is IRHGYEAETSDSDA-FMIVXFBMSA-N. The full InChI is InChI=1S/C17H30O3/c1-6-13-10-14(18)15(17(20-5)16(13)19)12(4)9-7-8-11(2)3/h9,11,13,15-17,19H,6-8,10H2,1-5H3/b12-9+.
What are the key properties of 5-ethyl-4-hydroxy-3-methoxy-2-[(E)-6-methylhept-2-en-2-yl]cyclohexan-1-one?
5-ethyl-4-hydroxy-3-methoxy-2-[(E)-6-methylhept-2-en-2-yl]cyclohexan-1-one has a molecular weight of 282.42 g/mol, XLogP of 3.36, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-4-hydroxy-3-methoxy-2-[(E)-6-methylhept-2-en-2-yl]cyclohexan-1-one is sourced from PubChem (CID 22661163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).