ethyl 4-methyl-2-[(1-methyl-3-oxocyclohexyl)methyl]pent-4-enoate

C16H26O3 — CID 101265618

IUPACethyl 4-methyl-2-[(1-methyl-3-oxocyclohexyl)methyl]pent-4-enoate
SMILESC=C(C)CC(CC1(C)CCCC(=O)C1)C(=O)OCC
InChIInChI=1S/C16H26O3/c1-5-19-15(18)13(9-12(2)3)10-16(4)8-6-7-14(17)11-16/h13H,2,5-11H2,1,3-4H3
InChIKeyNACYXZUJIUVSBX-UHFFFAOYSA-N
MW266.38 g/mol
LogP3.67
Rot. Bonds6

About ethyl 4-methyl-2-[(1-methyl-3-oxocyclohexyl)methyl]pent-4-enoate

ethyl 4-methyl-2-[(1-methyl-3-oxocyclohexyl)methyl]pent-4-enoate (PubChem CID 101265618) has the molecular formula C16H26O3 and a molecular weight of 266.38 g/mol. Its IUPAC name is ethyl 4-methyl-2-[(1-methyl-3-oxocyclohexyl)methyl]pent-4-enoate.

Molecular Properties

Compound Nameethyl 4-methyl-2-[(1-methyl-3-oxocyclohexyl)methyl]pent-4-enoate
PubChem CID101265618
Molecular FormulaC16H26O3
Molecular Weight266.38 g/mol
Exact Mass266.19
IUPAC Nameethyl 4-methyl-2-[(1-methyl-3-oxocyclohexyl)methyl]pent-4-enoate
SMILESC=C(C)CC(CC1(C)CCCC(=O)C1)C(=O)OCC
InChIInChI=1S/C16H26O3/c1-5-19-15(18)13(9-12(2)3)10-16(4)8-6-7-14(17)11-16/h13H,2,5-11H2,1,3-4H3
InChIKeyNACYXZUJIUVSBX-UHFFFAOYSA-N
XLogP3.67
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.38
LogP ≤ 53.67
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

Cyclohexanecarboxylic acid, 2,2-dimethyl-6-methylene-, methyl ester
CID 11095260
Ethyl 4-methylidenecyclohexane-1-carboxylate
CID 15151435
3-Methyl-5-(5,5,8a-trimethyl-2-methylene-7-oxodecahydro-1-naphthalenyl)pentyl acetate
CID 75368758
Ethyl 2-oxo-1-(prop-2-en-1-yl)cyclohexane-1-carboxylate
CID 300027
[(2S)-2-[(1R,8S,8aS)-8,8a-dimethyl-2-oxo-1,3,4,6,7,8-hexahydronaphthalen-1-yl]propyl] acetate
CID 45258435
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
[(1R,2R,6S,10R,13R)-2,6,10-trimethyl-4,9-dioxo-13-prop-1-en-2-ylcyclotetradecyl] acetate
CID 71508212
[(1R,2R,5R,7R,8R,12S)-7-acetyloxy-2,8,12-trimethyl-10-oxo-5-prop-1-en-2-ylcyclotetradecyl] acetate
CID 71508213
[(1R,2R,5R,7R,8R,12R)-7-acetyloxy-2,8,12-trimethyl-10-oxo-5-prop-1-en-2-ylcyclotetradecyl] acetate
CID 71508214
[(2R)-4-[(1S)-2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl]butan-2-yl] 3-methylbutanoate
CID 137639622
4-[(1R,2R)-3,3-dimethyl-2-(3-oxobutyl)cyclobutyl]pent-4-enyl acetate
CID 14682851

Frequently Asked Questions

What is the IUPAC name of ethyl 4-methyl-2-[(1-methyl-3-oxocyclohexyl)methyl]pent-4-enoate?
The IUPAC name of ethyl 4-methyl-2-[(1-methyl-3-oxocyclohexyl)methyl]pent-4-enoate (CID 101265618) is ethyl 4-methyl-2-[(1-methyl-3-oxocyclohexyl)methyl]pent-4-enoate.
What is the SMILES notation for ethyl 4-methyl-2-[(1-methyl-3-oxocyclohexyl)methyl]pent-4-enoate?
The canonical SMILES for ethyl 4-methyl-2-[(1-methyl-3-oxocyclohexyl)methyl]pent-4-enoate is C=C(C)CC(CC1(C)CCCC(=O)C1)C(=O)OCC.
What is the InChIKey of ethyl 4-methyl-2-[(1-methyl-3-oxocyclohexyl)methyl]pent-4-enoate?
The InChIKey is NACYXZUJIUVSBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26O3/c1-5-19-15(18)13(9-12(2)3)10-16(4)8-6-7-14(17)11-16/h13H,2,5-11H2,1,3-4H3.
What are the key properties of ethyl 4-methyl-2-[(1-methyl-3-oxocyclohexyl)methyl]pent-4-enoate?
ethyl 4-methyl-2-[(1-methyl-3-oxocyclohexyl)methyl]pent-4-enoate has a molecular weight of 266.38 g/mol, XLogP of 3.67, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-methyl-2-[(1-methyl-3-oxocyclohexyl)methyl]pent-4-enoate is sourced from PubChem (CID 101265618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).