[(Z)-pent-1-enyl] 5-butanoyl-2-methylcyclohexene-1-carboxylate

C17H26O3 — CID 143335498

IUPAC[(Z)-pent-1-enyl] 5-butanoyl-2-methylcyclohexene-1-carboxylate
SMILESCCC/C=C\OC(=O)C1=C(C)CCC(C(=O)CCC)C1
InChIInChI=1S/C17H26O3/c1-4-6-7-11-20-17(19)15-12-14(10-9-13(15)3)16(18)8-5-2/h7,11,14H,4-6,8-10,12H2,1-3H3/b11-7-
InChIKeyNXLASZLQMVVWDH-XFFZJAGNSA-N
MW278.39 g/mol
LogP4.33
Rot. Bonds7

About [(Z)-pent-1-enyl] 5-butanoyl-2-methylcyclohexene-1-carboxylate

[(Z)-pent-1-enyl] 5-butanoyl-2-methylcyclohexene-1-carboxylate (PubChem CID 143335498) has the molecular formula C17H26O3 and a molecular weight of 278.39 g/mol. Its IUPAC name is [(Z)-pent-1-enyl] 5-butanoyl-2-methylcyclohexene-1-carboxylate.

Molecular Properties

Compound Name[(Z)-pent-1-enyl] 5-butanoyl-2-methylcyclohexene-1-carboxylate
PubChem CID143335498
Molecular FormulaC17H26O3
Molecular Weight278.39 g/mol
Exact Mass278.19
IUPAC Name[(Z)-pent-1-enyl] 5-butanoyl-2-methylcyclohexene-1-carboxylate
SMILESCCC/C=C\OC(=O)C1=C(C)CCC(C(=O)CCC)C1
InChIInChI=1S/C17H26O3/c1-4-6-7-11-20-17(19)15-12-14(10-9-13(15)3)16(18)8-5-2/h7,11,14H,4-6,8-10,12H2,1-3H3/b11-7-
InChIKeyNXLASZLQMVVWDH-XFFZJAGNSA-N
XLogP4.33
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.39
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Related Compounds

2-Cyclohexene-1-carboxylic acid, 2-(5-ethoxy-3-methyl-5-oxo-1,3-pentadienyl)-1,3-dimethyl-4-oxo-, ethyl ester, (E,E)-
CID 5466577
3-[(4R)-4-methyl-3-oxo-6-(2,6,6-trimethylcyclohexen-1-yl)hexyl]-2H-furan-5-one
CID 73354982
methyl (4S)-4-[(2S)-6-methyl-4-oxohept-5-en-2-yl]-3-oxocyclohexene-1-carboxylate
CID 101636133
methyl (4S)-4-[(2S)-6-methyl-4-oxoheptan-2-yl]-3-oxocyclohexene-1-carboxylate
CID 14702533
methyl (4R)-4-[(2S)-6-methyl-4-oxoheptan-2-yl]-3-oxocyclohexene-1-carboxylate
CID 14702534
methyl (4R)-4-[(2S)-6-methyl-4-oxohept-5-en-2-yl]-3-oxocyclohexene-1-carboxylate
CID 101636134
methyl (4R)-4-[(2R)-6-methyl-4-oxoheptan-2-yl]-3-oxocyclohexene-1-carboxylate
CID 162971045
methyl (4S)-4-[(2R)-6-methyl-4-oxoheptan-2-yl]-3-oxocyclohexene-1-carboxylate
CID 162971046
methyl (4R)-4-[(Z)-6-methyl-4-oxohept-2-en-2-yl]cyclohexene-1-carboxylate
CID 14192388
Methyl 6-methyl-4-oxocyclohexene-1-carboxylate
CID 12563065
Methyl 2-(2-acetylcyclohex-2-en-1-yl)acetate
CID 101166728
5-Methyl-3-oxocyclohex-1-en-1-yl undec-10-enoate
CID 129753692

Frequently Asked Questions

What is the IUPAC name of [(Z)-pent-1-enyl] 5-butanoyl-2-methylcyclohexene-1-carboxylate?
The IUPAC name of [(Z)-pent-1-enyl] 5-butanoyl-2-methylcyclohexene-1-carboxylate (CID 143335498) is [(Z)-pent-1-enyl] 5-butanoyl-2-methylcyclohexene-1-carboxylate.
What is the SMILES notation for [(Z)-pent-1-enyl] 5-butanoyl-2-methylcyclohexene-1-carboxylate?
The canonical SMILES for [(Z)-pent-1-enyl] 5-butanoyl-2-methylcyclohexene-1-carboxylate is CCC/C=C\OC(=O)C1=C(C)CCC(C(=O)CCC)C1.
What is the InChIKey of [(Z)-pent-1-enyl] 5-butanoyl-2-methylcyclohexene-1-carboxylate?
The InChIKey is NXLASZLQMVVWDH-XFFZJAGNSA-N. The full InChI is InChI=1S/C17H26O3/c1-4-6-7-11-20-17(19)15-12-14(10-9-13(15)3)16(18)8-5-2/h7,11,14H,4-6,8-10,12H2,1-3H3/b11-7-.
What are the key properties of [(Z)-pent-1-enyl] 5-butanoyl-2-methylcyclohexene-1-carboxylate?
[(Z)-pent-1-enyl] 5-butanoyl-2-methylcyclohexene-1-carboxylate has a molecular weight of 278.39 g/mol, XLogP of 4.33, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-pent-1-enyl] 5-butanoyl-2-methylcyclohexene-1-carboxylate is sourced from PubChem (CID 143335498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).