methyl (4E)-4-(cyclohexylmethylidene)-3-oxocyclohexene-1-carboxylate

C15H20O3 — CID 10682015

IUPACmethyl (4E)-4-(cyclohexylmethylidene)-3-oxocyclohexene-1-carboxylate
SMILESCOC(=O)C1=CC(=O)/C(=C/C2CCCCC2)CC1
InChIInChI=1S/C15H20O3/c1-18-15(17)13-8-7-12(14(16)10-13)9-11-5-3-2-4-6-11/h9-11H,2-8H2,1H3/b12-9+
InChIKeyNPVALNBAXSSDID-FMIVXFBMSA-N
MW248.32 g/mol
LogP2.96
Rot. Bonds2

About methyl (4E)-4-(cyclohexylmethylidene)-3-oxocyclohexene-1-carboxylate

methyl (4E)-4-(cyclohexylmethylidene)-3-oxocyclohexene-1-carboxylate (PubChem CID 10682015) has the molecular formula C15H20O3 and a molecular weight of 248.32 g/mol. Its IUPAC name is methyl (4E)-4-(cyclohexylmethylidene)-3-oxocyclohexene-1-carboxylate.

Molecular Properties

Compound Namemethyl (4E)-4-(cyclohexylmethylidene)-3-oxocyclohexene-1-carboxylate
PubChem CID10682015
Molecular FormulaC15H20O3
Molecular Weight248.32 g/mol
Exact Mass248.14
IUPAC Namemethyl (4E)-4-(cyclohexylmethylidene)-3-oxocyclohexene-1-carboxylate
SMILESCOC(=O)C1=CC(=O)/C(=C/C2CCCCC2)CC1
InChIInChI=1S/C15H20O3/c1-18-15(17)13-8-7-12(14(16)10-13)9-11-5-3-2-4-6-11/h9-11H,2-8H2,1H3/b12-9+
InChIKeyNPVALNBAXSSDID-FMIVXFBMSA-N
XLogP2.96
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.32
LogP ≤ 52.96
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

(-)-Juvabione
CID 86634
1-Cyclohexene-1-carboxylic acid, 4-(1,5-dimethyl-3-oxo-4-hexenyl)-, methyl ester
CID 557966
Methyl 4-(prop-1-en-2-yl)cyclohex-1-enecarboxylate
CID 4453437
Methyl myrtenate
CID 6429099
Methyl cyclohex-1-ene-1-carboxylate
CID 87647
3-Oxo-cyclohex-1-enecarboxylic acid methyl ester
CID 581049
Methyl 2-[2-(cyclohexylmethylidene)-3-oxocyclopentyl]acetate
CID 145980522
methyl 2-[(2R,4aS)-4a,8-dimethyl-7-oxo-1,2,3,4-tetrahydronaphthalen-2-yl]prop-2-enoate
CID 14864224
Juvabione
CID 442381
Methyl (4S)-4-(prop-1-en-2-yl)cyclohex-1-ene-1-carboxylate
CID 14159029
Tessaric acid methyl ester
CID 44397517
methyl 2-[(2E)-2-(cyclohexylmethylidene)-3-oxocyclopentyl]acetate
CID 145993821

Frequently Asked Questions

What is the IUPAC name of methyl (4E)-4-(cyclohexylmethylidene)-3-oxocyclohexene-1-carboxylate?
The IUPAC name of methyl (4E)-4-(cyclohexylmethylidene)-3-oxocyclohexene-1-carboxylate (CID 10682015) is methyl (4E)-4-(cyclohexylmethylidene)-3-oxocyclohexene-1-carboxylate.
What is the SMILES notation for methyl (4E)-4-(cyclohexylmethylidene)-3-oxocyclohexene-1-carboxylate?
The canonical SMILES for methyl (4E)-4-(cyclohexylmethylidene)-3-oxocyclohexene-1-carboxylate is COC(=O)C1=CC(=O)/C(=C/C2CCCCC2)CC1.
What is the InChIKey of methyl (4E)-4-(cyclohexylmethylidene)-3-oxocyclohexene-1-carboxylate?
The InChIKey is NPVALNBAXSSDID-FMIVXFBMSA-N. The full InChI is InChI=1S/C15H20O3/c1-18-15(17)13-8-7-12(14(16)10-13)9-11-5-3-2-4-6-11/h9-11H,2-8H2,1H3/b12-9+.
What are the key properties of methyl (4E)-4-(cyclohexylmethylidene)-3-oxocyclohexene-1-carboxylate?
methyl (4E)-4-(cyclohexylmethylidene)-3-oxocyclohexene-1-carboxylate has a molecular weight of 248.32 g/mol, XLogP of 2.96, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4E)-4-(cyclohexylmethylidene)-3-oxocyclohexene-1-carboxylate is sourced from PubChem (CID 10682015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).