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

C15H24O3 — CID 135037896

IUPACethyl (2S)-2-[[(1R)-1-methyl-3-oxocyclohexyl]methyl]pent-4-enoate
SMILESC=CC[C@@H](C[C@@]1(C)CCCC(=O)C1)C(=O)OCC
InChIInChI=1S/C15H24O3/c1-4-7-12(14(17)18-5-2)10-15(3)9-6-8-13(16)11-15/h4,12H,1,5-11H2,2-3H3/t12-,15+/m0/s1
InChIKeyQZIHHPUPBQRGRM-SWLSCSKDSA-N
MW252.35 g/mol
LogP3.28
Rot. Bonds6

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

ethyl (2S)-2-[[(1R)-1-methyl-3-oxocyclohexyl]methyl]pent-4-enoate (PubChem CID 135037896) has the molecular formula C15H24O3 and a molecular weight of 252.35 g/mol. Its IUPAC name is ethyl (2S)-2-[[(1R)-1-methyl-3-oxocyclohexyl]methyl]pent-4-enoate.

Molecular Properties

Compound Nameethyl (2S)-2-[[(1R)-1-methyl-3-oxocyclohexyl]methyl]pent-4-enoate
PubChem CID135037896
Molecular FormulaC15H24O3
Molecular Weight252.35 g/mol
Exact Mass252.17
IUPAC Nameethyl (2S)-2-[[(1R)-1-methyl-3-oxocyclohexyl]methyl]pent-4-enoate
SMILESC=CC[C@@H](C[C@@]1(C)CCCC(=O)C1)C(=O)OCC
InChIInChI=1S/C15H24O3/c1-4-7-12(14(17)18-5-2)10-15(3)9-6-8-13(16)11-15/h4,12H,1,5-11H2,2-3H3/t12-,15+/m0/s1
InChIKeyQZIHHPUPBQRGRM-SWLSCSKDSA-N
XLogP3.28
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.35
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze ethyl (2S)-2-[[(1R)-1-methyl-3-oxocyclohexyl]methyl]pent-4-enoate with MolForge

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Related Compounds

Ethyl 2-oxo-1-(prop-2-en-1-yl)cyclohexane-1-carboxylate
CID 300027
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
5-(but-3-en-1-yl)-3-propyldihydrofuran-2(3H)-one
CID 139586521
Methyl 1-allylcyclohexanecarboxylate
CID 10932067
Ethyl (R)-1-Allyl-2-oxocyclohexanecarboxylate
CID 11106631
Ethyl (2-methylidenecyclohexyl)acetate
CID 12679490
Ethyl 1-(3-ethoxy-1-methyl-2-propenyl)-2-oxocyclohexanecarboxylate
CID 5466980
Butyl (3S)-3-methyl-7-octenoate
CID 46910864
ethyl (1S,2R,6R)-2-ethenyl-2,6-dimethyl-4-oxocyclohexane-1-carboxylate
CID 13293344
ethyl (1S,2S,6R)-2-ethenyl-2,6-dimethyl-4-oxocyclohexane-1-carboxylate
CID 23258109
Ethyl 2-(2-ethenyl-1-methyl-5-oxocyclopentyl)acetate
CID 134901193

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-[[(1R)-1-methyl-3-oxocyclohexyl]methyl]pent-4-enoate?
The IUPAC name of ethyl (2S)-2-[[(1R)-1-methyl-3-oxocyclohexyl]methyl]pent-4-enoate (CID 135037896) is ethyl (2S)-2-[[(1R)-1-methyl-3-oxocyclohexyl]methyl]pent-4-enoate.
What is the SMILES notation for ethyl (2S)-2-[[(1R)-1-methyl-3-oxocyclohexyl]methyl]pent-4-enoate?
The canonical SMILES for ethyl (2S)-2-[[(1R)-1-methyl-3-oxocyclohexyl]methyl]pent-4-enoate is C=CC[C@@H](C[C@@]1(C)CCCC(=O)C1)C(=O)OCC.
What is the InChIKey of ethyl (2S)-2-[[(1R)-1-methyl-3-oxocyclohexyl]methyl]pent-4-enoate?
The InChIKey is QZIHHPUPBQRGRM-SWLSCSKDSA-N. The full InChI is InChI=1S/C15H24O3/c1-4-7-12(14(17)18-5-2)10-15(3)9-6-8-13(16)11-15/h4,12H,1,5-11H2,2-3H3/t12-,15+/m0/s1.
What are the key properties of ethyl (2S)-2-[[(1R)-1-methyl-3-oxocyclohexyl]methyl]pent-4-enoate?
ethyl (2S)-2-[[(1R)-1-methyl-3-oxocyclohexyl]methyl]pent-4-enoate has a molecular weight of 252.35 g/mol, XLogP of 3.28, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-[[(1R)-1-methyl-3-oxocyclohexyl]methyl]pent-4-enoate is sourced from PubChem (CID 135037896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).