ethyl 3-[4-methyl-1-(2-methylpropanoyl)cyclohex-3-en-1-yl]butanoate

C17H28O3 — CID 596695

IUPACethyl 3-[4-methyl-1-(2-methylpropanoyl)cyclohex-3-en-1-yl]butanoate
SMILESCCOC(=O)CC(C)C1(C(=O)C(C)C)CC=C(C)CC1
InChIInChI=1S/C17H28O3/c1-6-20-15(18)11-14(5)17(16(19)12(2)3)9-7-13(4)8-10-17/h7,12,14H,6,8-11H2,1-5H3
InChIKeyBJQPXAULBKFXTI-UHFFFAOYSA-N
MW280.41 g/mol
LogP3.92
Rot. Bonds6

About ethyl 3-[4-methyl-1-(2-methylpropanoyl)cyclohex-3-en-1-yl]butanoate

ethyl 3-[4-methyl-1-(2-methylpropanoyl)cyclohex-3-en-1-yl]butanoate (PubChem CID 596695) has the molecular formula C17H28O3 and a molecular weight of 280.41 g/mol. Its IUPAC name is ethyl 3-[4-methyl-1-(2-methylpropanoyl)cyclohex-3-en-1-yl]butanoate.

Molecular Properties

Compound Nameethyl 3-[4-methyl-1-(2-methylpropanoyl)cyclohex-3-en-1-yl]butanoate
PubChem CID596695
Molecular FormulaC17H28O3
Molecular Weight280.41 g/mol
Exact Mass280.20
IUPAC Nameethyl 3-[4-methyl-1-(2-methylpropanoyl)cyclohex-3-en-1-yl]butanoate
SMILESCCOC(=O)CC(C)C1(C(=O)C(C)C)CC=C(C)CC1
InChIInChI=1S/C17H28O3/c1-6-20-15(18)11-14(5)17(16(19)12(2)3)9-7-13(4)8-10-17/h7,12,14H,6,8-11H2,1-5H3
InChIKeyBJQPXAULBKFXTI-UHFFFAOYSA-N
XLogP3.92
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.41
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-Cyclohexene-1-carboxylic acid, 2-methyl-4-oxo-6-pentyl-, ethyl ester
CID 100968
Ethyl 6-heptyl-2-methyl-4-oxocyclohex-2-ene-1-carboxylate
CID 3789200
3-[(4R)-4-methyl-3-oxo-6-(2,6,6-trimethylcyclohexen-1-yl)hexyl]-2H-furan-5-one
CID 73354982
Methyl 2-methyl-4-oxo-6-pentylcyclohex-2-ene-1-carboxylate
CID 4420786
2-(4-Methylcyclohex-3-en-1-yl)propan-2-yl octadecanoate
CID 86058089
2-(4-Methylcyclohex-3-en-1-yl)propan-2-yl tetradecanoate
CID 145950122
[(2S)-2-[(1R,8S,8aS)-8,8a-dimethyl-2-oxo-1,3,4,6,7,8-hexahydronaphthalen-1-yl]propyl] acetate
CID 45258435
2-Cyclohexene-1-carboxylic acid, 2-methyl-6-(1-methylethyl)-4-oxo-, ethyl ester
CID 91120
3-Cyclohexene-1-carboxylic acid, 1-methyl-4-(4-methyl-3-penten-1-yl)-, 2-methylpropyl ester
CID 175120
3-Cyclohexene-1-carboxylic acid, 1-methyl-3-(4-methyl-3-penten-1-yl)-, 2-methylpropyl ester
CID 175121
Ethyl 2,6,6-trimethyl-4-oxocyclohex-2-ene-1-carboxylate
CID 90877
propyl 2-[3-oxo-2-[(E)-pent-2-enyl]cyclopentyl]acetate
CID 15452639

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[4-methyl-1-(2-methylpropanoyl)cyclohex-3-en-1-yl]butanoate?
The IUPAC name of ethyl 3-[4-methyl-1-(2-methylpropanoyl)cyclohex-3-en-1-yl]butanoate (CID 596695) is ethyl 3-[4-methyl-1-(2-methylpropanoyl)cyclohex-3-en-1-yl]butanoate.
What is the SMILES notation for ethyl 3-[4-methyl-1-(2-methylpropanoyl)cyclohex-3-en-1-yl]butanoate?
The canonical SMILES for ethyl 3-[4-methyl-1-(2-methylpropanoyl)cyclohex-3-en-1-yl]butanoate is CCOC(=O)CC(C)C1(C(=O)C(C)C)CC=C(C)CC1.
What is the InChIKey of ethyl 3-[4-methyl-1-(2-methylpropanoyl)cyclohex-3-en-1-yl]butanoate?
The InChIKey is BJQPXAULBKFXTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28O3/c1-6-20-15(18)11-14(5)17(16(19)12(2)3)9-7-13(4)8-10-17/h7,12,14H,6,8-11H2,1-5H3.
What are the key properties of ethyl 3-[4-methyl-1-(2-methylpropanoyl)cyclohex-3-en-1-yl]butanoate?
ethyl 3-[4-methyl-1-(2-methylpropanoyl)cyclohex-3-en-1-yl]butanoate has a molecular weight of 280.41 g/mol, XLogP of 3.92, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[4-methyl-1-(2-methylpropanoyl)cyclohex-3-en-1-yl]butanoate is sourced from PubChem (CID 596695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).