trans-methyl (1S,2S)-2-methylcyclohexane-1-carboxylate

C9H16O2 — CID 21118765

IUPACtrans-methyl (1S,2S)-2-methylcyclohexane-1-carboxylate
SMILESCOC(=O)[C@H]1CCCC[C@@H]1C
InChIInChI=1S/C9H16O2/c1-7-5-3-4-6-8(7)9(10)11-2/h7-8H,3-6H2,1-2H3/t7-,8-/m0/s1
InChIKeyOKLPIZJSDADMHA-YUMQZZPRSA-N
MW156.22 g/mol
LogP1.99
Rot. Bonds1

About trans-methyl (1S,2S)-2-methylcyclohexane-1-carboxylate

trans-methyl (1S,2S)-2-methylcyclohexane-1-carboxylate (PubChem CID 21118765) has the molecular formula C9H16O2 and a molecular weight of 156.22 g/mol. Its IUPAC name is trans-methyl (1S,2S)-2-methylcyclohexane-1-carboxylate.

Molecular Properties

Compound Nametrans-methyl (1S,2S)-2-methylcyclohexane-1-carboxylate
PubChem CID21118765
Molecular FormulaC9H16O2
Molecular Weight156.22 g/mol
Exact Mass156.12
IUPAC Nametrans-methyl (1S,2S)-2-methylcyclohexane-1-carboxylate
SMILESCOC(=O)[C@H]1CCCC[C@@H]1C
InChIInChI=1S/C9H16O2/c1-7-5-3-4-6-8(7)9(10)11-2/h7-8H,3-6H2,1-2H3/t7-,8-/m0/s1
InChIKeyOKLPIZJSDADMHA-YUMQZZPRSA-N
XLogP1.99
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.22
LogP ≤ 51.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of trans-methyl (1S,2S)-2-methylcyclohexane-1-carboxylate?
The IUPAC name of trans-methyl (1S,2S)-2-methylcyclohexane-1-carboxylate (CID 21118765) is trans-methyl (1S,2S)-2-methylcyclohexane-1-carboxylate.
What is the SMILES notation for trans-methyl (1S,2S)-2-methylcyclohexane-1-carboxylate?
The canonical SMILES for trans-methyl (1S,2S)-2-methylcyclohexane-1-carboxylate is COC(=O)[C@H]1CCCC[C@@H]1C.
What is the InChIKey of trans-methyl (1S,2S)-2-methylcyclohexane-1-carboxylate?
The InChIKey is OKLPIZJSDADMHA-YUMQZZPRSA-N. The full InChI is InChI=1S/C9H16O2/c1-7-5-3-4-6-8(7)9(10)11-2/h7-8H,3-6H2,1-2H3/t7-,8-/m0/s1.
What are the key properties of trans-methyl (1S,2S)-2-methylcyclohexane-1-carboxylate?
trans-methyl (1S,2S)-2-methylcyclohexane-1-carboxylate has a molecular weight of 156.22 g/mol, XLogP of 1.99, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for trans-methyl (1S,2S)-2-methylcyclohexane-1-carboxylate is sourced from PubChem (CID 21118765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).