trans-methyl (1S,3S)-3-methyl-5-oxocyclohexane-1-carboxylate

C9H14O3 — CID 129411840

IUPACtrans-methyl (1S,3S)-3-methyl-5-oxocyclohexane-1-carboxylate
SMILESCOC(=O)[C@@H]1CC(=O)C[C@@H](C)C1
InChIInChI=1S/C9H14O3/c1-6-3-7(9(11)12-2)5-8(10)4-6/h6-7H,3-5H2,1-2H3/t6-,7-/m0/s1
InChIKeyDKSHMDROPDHNSZ-BQBZGAKWSA-N
MW170.21 g/mol
LogP1.16
Rot. Bonds1

About trans-methyl (1S,3S)-3-methyl-5-oxocyclohexane-1-carboxylate

trans-methyl (1S,3S)-3-methyl-5-oxocyclohexane-1-carboxylate (PubChem CID 129411840) has the molecular formula C9H14O3 and a molecular weight of 170.21 g/mol. Its IUPAC name is trans-methyl (1S,3S)-3-methyl-5-oxocyclohexane-1-carboxylate.

Molecular Properties

Compound Nametrans-methyl (1S,3S)-3-methyl-5-oxocyclohexane-1-carboxylate
PubChem CID129411840
Molecular FormulaC9H14O3
Molecular Weight170.21 g/mol
Exact Mass170.09
IUPAC Nametrans-methyl (1S,3S)-3-methyl-5-oxocyclohexane-1-carboxylate
SMILESCOC(=O)[C@@H]1CC(=O)C[C@@H](C)C1
InChIInChI=1S/C9H14O3/c1-6-3-7(9(11)12-2)5-8(10)4-6/h6-7H,3-5H2,1-2H3/t6-,7-/m0/s1
InChIKeyDKSHMDROPDHNSZ-BQBZGAKWSA-N
XLogP1.16
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 ≤ 51.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

trans-methyl (1S,5S)-3-oxo-5-(trifluoromethyl)cyclohexane-1-carboxylate
CID 124676324
methyl (3R)-5-methylpiperidine-3-carboxylate
CID 178133263
cis-methyl (1S,4R)-4-methyl-2-oxocyclopentane-1-carboxylate
CID 34177212
methyl 5-methylpiperidine-3-carboxylate;hydrochloride
CID 75464874
methyl 3-oxobicyclo[3.1.0]hexane-6-carboxylate
CID 130028820
trans-(1R,2R)-2-methoxycarbonyl-4-oxocyclopentane-1-carboxylic acid
CID 118988969
cis-methyl (1R,3S)-3-methylcyclohexane-1-carboxylate
CID 91799283
methyl (1S)-3-methylcyclohexane-1-carboxylate
CID 89338226
methyl 5-oxo-2,3,3a,4-tetrahydro-1H-pentalene-2-carboxylate
CID 102368825
cis-dimethyl (1R,3S)-cyclopentane-1,3-dicarboxylate
CID 642990
trans-methyl (1S,2R)-2-ethyl-4-oxocyclopentane-1-carboxylate
CID 57027626
methyl 4-amino-4,5,6,7-tetrahydro-1-benzofuran-6-carboxylate
CID 83915744

Frequently Asked Questions

What is the IUPAC name of trans-methyl (1S,3S)-3-methyl-5-oxocyclohexane-1-carboxylate?
The IUPAC name of trans-methyl (1S,3S)-3-methyl-5-oxocyclohexane-1-carboxylate (CID 129411840) is trans-methyl (1S,3S)-3-methyl-5-oxocyclohexane-1-carboxylate.
What is the SMILES notation for trans-methyl (1S,3S)-3-methyl-5-oxocyclohexane-1-carboxylate?
The canonical SMILES for trans-methyl (1S,3S)-3-methyl-5-oxocyclohexane-1-carboxylate is COC(=O)[C@@H]1CC(=O)C[C@@H](C)C1.
What is the InChIKey of trans-methyl (1S,3S)-3-methyl-5-oxocyclohexane-1-carboxylate?
The InChIKey is DKSHMDROPDHNSZ-BQBZGAKWSA-N. The full InChI is InChI=1S/C9H14O3/c1-6-3-7(9(11)12-2)5-8(10)4-6/h6-7H,3-5H2,1-2H3/t6-,7-/m0/s1.
What are the key properties of trans-methyl (1S,3S)-3-methyl-5-oxocyclohexane-1-carboxylate?
trans-methyl (1S,3S)-3-methyl-5-oxocyclohexane-1-carboxylate has a molecular weight of 170.21 g/mol, XLogP of 1.16, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trans-methyl (1S,3S)-3-methyl-5-oxocyclohexane-1-carboxylate is sourced from PubChem (CID 129411840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).