methyl (1R)-1-methyl-3-oxocyclohexane-1-carboxylate

C9H14O3 — CID 12576327

IUPACmethyl (1R)-1-methyl-3-oxocyclohexane-1-carboxylate
SMILESCOC(=O)[C@]1(C)CCCC(=O)C1
InChIInChI=1S/C9H14O3/c1-9(8(11)12-2)5-3-4-7(10)6-9/h3-6H2,1-2H3/t9-/m1/s1
InChIKeyPQCUJZSLGBLOSS-SECBINFHSA-N
MW170.21 g/mol
LogP1.31
Rot. Bonds1

About methyl (1R)-1-methyl-3-oxocyclohexane-1-carboxylate

methyl (1R)-1-methyl-3-oxocyclohexane-1-carboxylate (PubChem CID 12576327) has the molecular formula C9H14O3 and a molecular weight of 170.21 g/mol. Its IUPAC name is methyl (1R)-1-methyl-3-oxocyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl (1R)-1-methyl-3-oxocyclohexane-1-carboxylate
PubChem CID12576327
Molecular FormulaC9H14O3
Molecular Weight170.21 g/mol
Exact Mass170.09
IUPAC Namemethyl (1R)-1-methyl-3-oxocyclohexane-1-carboxylate
SMILESCOC(=O)[C@]1(C)CCCC(=O)C1
InChIInChI=1S/C9H14O3/c1-9(8(11)12-2)5-3-4-7(10)6-9/h3-6H2,1-2H3/t9-/m1/s1
InChIKeyPQCUJZSLGBLOSS-SECBINFHSA-N
XLogP1.31
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.21
LogP ≤ 51.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 1-ethyl-3-oxocyclohexane-1-carboxylate
CID 19899040
methyl (1S)-1-ethyl-3-oxocyclohexane-1-carboxylate
CID 102477472
methyl 1,3,3-trimethyl-5-oxocyclohexane-1-carboxylate
CID 13394829
3,3-dimethylcycloheptan-1-one
CID 12702041
(2E)-2-[2,2-bis(methoxycarbonyl)cyclopentylidene]propanoic acid
CID 10706214
methyl (3aR,6aS)-2-methyl-5-oxo-1,3,3a,4,6,6a-hexahydropentalene-2-carboxylate
CID 11644083
methyl (3S)-3-methylpiperidine-3-carboxylate
CID 52644166
(3R)-3-iodo-3-methylcyclohexan-1-one
CID 165020728
3-methyl-3-sulfanylcyclohexan-1-one
CID 86138947
methyl 1-methylcyclooct-3-ene-1-carboxylate
CID 154053677
dimethyl (3aS,7aS)-3a,7a-dimethyl-3-methylidene-4-oxo-2,5,6,7-tetrahydroindene-1,1-dicarboxylate
CID 101411624
methyl (1R,6R)-5-oxobicyclo[4.1.0]heptane-1-carboxylate
CID 11768947

Frequently Asked Questions

What is the IUPAC name of methyl (1R)-1-methyl-3-oxocyclohexane-1-carboxylate?
The IUPAC name of methyl (1R)-1-methyl-3-oxocyclohexane-1-carboxylate (CID 12576327) is methyl (1R)-1-methyl-3-oxocyclohexane-1-carboxylate.
What is the SMILES notation for methyl (1R)-1-methyl-3-oxocyclohexane-1-carboxylate?
The canonical SMILES for methyl (1R)-1-methyl-3-oxocyclohexane-1-carboxylate is COC(=O)[C@]1(C)CCCC(=O)C1.
What is the InChIKey of methyl (1R)-1-methyl-3-oxocyclohexane-1-carboxylate?
The InChIKey is PQCUJZSLGBLOSS-SECBINFHSA-N. The full InChI is InChI=1S/C9H14O3/c1-9(8(11)12-2)5-3-4-7(10)6-9/h3-6H2,1-2H3/t9-/m1/s1.
What are the key properties of methyl (1R)-1-methyl-3-oxocyclohexane-1-carboxylate?
methyl (1R)-1-methyl-3-oxocyclohexane-1-carboxylate has a molecular weight of 170.21 g/mol, XLogP of 1.31, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R)-1-methyl-3-oxocyclohexane-1-carboxylate is sourced from PubChem (CID 12576327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).