(2E,6S)-2-[(3,4-dimethoxyphenyl)methylidene]-6-methylcyclohexan-1-one

C16H20O3 — CID 9028586

IUPAC(2E,6S)-2-[(3,4-dimethoxyphenyl)methylidene]-6-methylcyclohexan-1-one
SMILESCOc1ccc(/C=C2\CCC[C@H](C)C2=O)cc1OC
InChIInChI=1S/C16H20O3/c1-11-5-4-6-13(16(11)17)9-12-7-8-14(18-2)15(10-12)19-3/h7-11H,4-6H2,1-3H3/b13-9+/t11-/m0/s1
InChIKeyJBTLCEFUEVCJSV-GJSJWPQCSA-N
MW260.33 g/mol
LogP3.48
Rot. Bonds3

About (2E,6S)-2-[(3,4-dimethoxyphenyl)methylidene]-6-methylcyclohexan-1-one

(2E,6S)-2-[(3,4-dimethoxyphenyl)methylidene]-6-methylcyclohexan-1-one (PubChem CID 9028586) has the molecular formula C16H20O3 and a molecular weight of 260.33 g/mol. Its IUPAC name is (2E,6S)-2-[(3,4-dimethoxyphenyl)methylidene]-6-methylcyclohexan-1-one.

Molecular Properties

Compound Name(2E,6S)-2-[(3,4-dimethoxyphenyl)methylidene]-6-methylcyclohexan-1-one
PubChem CID9028586
Molecular FormulaC16H20O3
Molecular Weight260.33 g/mol
Exact Mass260.14
IUPAC Name(2E,6S)-2-[(3,4-dimethoxyphenyl)methylidene]-6-methylcyclohexan-1-one
SMILESCOc1ccc(/C=C2\CCC[C@H](C)C2=O)cc1OC
InChIInChI=1S/C16H20O3/c1-11-5-4-6-13(16(11)17)9-12-7-8-14(18-2)15(10-12)19-3/h7-11H,4-6H2,1-3H3/b13-9+/t11-/m0/s1
InChIKeyJBTLCEFUEVCJSV-GJSJWPQCSA-N
XLogP3.48
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.33
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-ethyl-2-[2-methoxy-4-[(E)-[(3S)-3-methyl-2-oxocyclohexylidene]methyl]phenoxy]acetamide
CID 9028988
(2Z,3R,6E)-2,6-bis[(3,4-dimethoxyphenyl)methylidene]-3-methylcyclohexan-1-one
CID 92858095
(2E,6Z)-2,6-bis[(3,4-dimethoxyphenyl)methylidene]-3-methylcyclohexan-1-one
CID 6475010
(2E,6R)-2-[[4-(difluoromethoxy)-3-methoxyphenyl]methylidene]-6-phenylcyclohexan-1-one
CID 9042227
(2E,6R)-2-[(3-bromo-5-ethoxy-4-methoxyphenyl)methylidene]-6-methylcyclohexan-1-one
CID 9028693
(2R)-2-[2-ethoxy-4-[(E)-[(3R)-3-methyl-2-oxocyclohexylidene]methyl]phenoxy]-N,N-dimethylpropanamide
CID 9028959
(2E,6S)-2-[(4-hydroxy-3-nitrophenyl)methylidene]-6-methylcyclohexan-1-one
CID 9028778
methyl 5-[[2-ethoxy-4-[(E)-[(3S)-3-methyl-2-oxocyclohexylidene]methyl]phenoxy]methyl]furan-2-carboxylate
CID 9028845
(6E)-2-[(3,4-dimethylphenyl)methyl]-6-[(3-methoxy-4-methylphenyl)methylidene]cyclohexan-1-one
CID 163302819
(4aS,5S)-3-[(3,4-dimethoxyphenyl)methylidene]-5-hydroxy-1,4a-dimethyl-5,6,7,8-tetrahydro-4H-naphthalen-2-one
CID 68966800
2,6-bis[(4-hydroxy-3-methoxyphenyl)methylidene]cyclohexan-1-one
CID 11366
(2Z,7Z)-2,7-bis[(4-hydroxy-3-methoxyphenyl)methylidene]cycloheptan-1-one
CID 177487942

Frequently Asked Questions

What is the IUPAC name of (2E,6S)-2-[(3,4-dimethoxyphenyl)methylidene]-6-methylcyclohexan-1-one?
The IUPAC name of (2E,6S)-2-[(3,4-dimethoxyphenyl)methylidene]-6-methylcyclohexan-1-one (CID 9028586) is (2E,6S)-2-[(3,4-dimethoxyphenyl)methylidene]-6-methylcyclohexan-1-one.
What is the SMILES notation for (2E,6S)-2-[(3,4-dimethoxyphenyl)methylidene]-6-methylcyclohexan-1-one?
The canonical SMILES for (2E,6S)-2-[(3,4-dimethoxyphenyl)methylidene]-6-methylcyclohexan-1-one is COc1ccc(/C=C2\CCC[C@H](C)C2=O)cc1OC.
What is the InChIKey of (2E,6S)-2-[(3,4-dimethoxyphenyl)methylidene]-6-methylcyclohexan-1-one?
The InChIKey is JBTLCEFUEVCJSV-GJSJWPQCSA-N. The full InChI is InChI=1S/C16H20O3/c1-11-5-4-6-13(16(11)17)9-12-7-8-14(18-2)15(10-12)19-3/h7-11H,4-6H2,1-3H3/b13-9+/t11-/m0/s1.
What are the key properties of (2E,6S)-2-[(3,4-dimethoxyphenyl)methylidene]-6-methylcyclohexan-1-one?
(2E,6S)-2-[(3,4-dimethoxyphenyl)methylidene]-6-methylcyclohexan-1-one has a molecular weight of 260.33 g/mol, XLogP of 3.48, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,6S)-2-[(3,4-dimethoxyphenyl)methylidene]-6-methylcyclohexan-1-one is sourced from PubChem (CID 9028586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).