methyl (1S)-1-ethyl-3-oxocyclohexane-1-carboxylate

C10H16O3 — CID 102477472

IUPACmethyl (1S)-1-ethyl-3-oxocyclohexane-1-carboxylate
SMILESCC[C@]1(C(=O)OC)CCCC(=O)C1
InChIInChI=1S/C10H16O3/c1-3-10(9(12)13-2)6-4-5-8(11)7-10/h3-7H2,1-2H3/t10-/m0/s1
InChIKeyFMWAMAUUZVCJHW-JTQLQIEISA-N
MW184.23 g/mol
LogP1.70
Rot. Bonds2

About methyl (1S)-1-ethyl-3-oxocyclohexane-1-carboxylate

methyl (1S)-1-ethyl-3-oxocyclohexane-1-carboxylate (PubChem CID 102477472) has the molecular formula C10H16O3 and a molecular weight of 184.23 g/mol. Its IUPAC name is methyl (1S)-1-ethyl-3-oxocyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl (1S)-1-ethyl-3-oxocyclohexane-1-carboxylate
PubChem CID102477472
Molecular FormulaC10H16O3
Molecular Weight184.23 g/mol
Exact Mass184.11
IUPAC Namemethyl (1S)-1-ethyl-3-oxocyclohexane-1-carboxylate
SMILESCC[C@]1(C(=O)OC)CCCC(=O)C1
InChIInChI=1S/C10H16O3/c1-3-10(9(12)13-2)6-4-5-8(11)7-10/h3-7H2,1-2H3/t10-/m0/s1
InChIKeyFMWAMAUUZVCJHW-JTQLQIEISA-N
XLogP1.70
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.23
LogP ≤ 51.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

Ethyl 2-oxocyclohexylacetate
CID 91229
Methyl 3-oxocyclohexane-1-carboxylate
CID 566099
Methyl (2-oxocyclohexyl)acetate
CID 587026
Methyl 2-(4-oxocyclohexyl)acetate
CID 21249113
Methyl 1-methylcyclohexanecarboxylate
CID 524785
Cyclohexanecarboxylic acid, 1,3-dimethyl-, methyl ester, (1R,3R)-rel-
CID 23255777
Cyclohexanecarboxylic acid, 1,3-dimethyl-, methyl ester, (1R,3S)-rel-
CID 56842493
1-(2-Methoxyethyl)-2-oxocyclohexanecarboxylic acid, ethyl ester
CID 317559
4-(1-Methylcyclohexyl)-4-oxobutanoic acid
CID 10512167
4-(4,4-Dimethylcyclohexyl)-4-oxobutanoic acid
CID 10584661
Methyl 3-(3-oxocyclohexyl)propanoate
CID 538977
methyl (1R)-3-oxocyclohexane-1-carboxylate
CID 12262818

Frequently Asked Questions

What is the IUPAC name of methyl (1S)-1-ethyl-3-oxocyclohexane-1-carboxylate?
The IUPAC name of methyl (1S)-1-ethyl-3-oxocyclohexane-1-carboxylate (CID 102477472) is methyl (1S)-1-ethyl-3-oxocyclohexane-1-carboxylate.
What is the SMILES notation for methyl (1S)-1-ethyl-3-oxocyclohexane-1-carboxylate?
The canonical SMILES for methyl (1S)-1-ethyl-3-oxocyclohexane-1-carboxylate is CC[C@]1(C(=O)OC)CCCC(=O)C1.
What is the InChIKey of methyl (1S)-1-ethyl-3-oxocyclohexane-1-carboxylate?
The InChIKey is FMWAMAUUZVCJHW-JTQLQIEISA-N. The full InChI is InChI=1S/C10H16O3/c1-3-10(9(12)13-2)6-4-5-8(11)7-10/h3-7H2,1-2H3/t10-/m0/s1.
What are the key properties of methyl (1S)-1-ethyl-3-oxocyclohexane-1-carboxylate?
methyl (1S)-1-ethyl-3-oxocyclohexane-1-carboxylate has a molecular weight of 184.23 g/mol, XLogP of 1.70, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S)-1-ethyl-3-oxocyclohexane-1-carboxylate is sourced from PubChem (CID 102477472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).