cis-ethyl (1R,2S)-2-methylcyclohexane-1-carboxylate

C10H18O2 — CID 12610629

IUPACcis-ethyl (1R,2S)-2-methylcyclohexane-1-carboxylate
SMILESCCOC(=O)[C@@H]1CCCC[C@@H]1C
InChIInChI=1S/C10H18O2/c1-3-12-10(11)9-7-5-4-6-8(9)2/h8-9H,3-7H2,1-2H3/t8-,9+/m0/s1
InChIKeyHBJZBPQYTLKQBY-DTWKUNHWSA-N
MW170.25 g/mol
LogP2.38
Rot. Bonds2

About cis-ethyl (1R,2S)-2-methylcyclohexane-1-carboxylate

cis-ethyl (1R,2S)-2-methylcyclohexane-1-carboxylate (PubChem CID 12610629) has the molecular formula C10H18O2 and a molecular weight of 170.25 g/mol. Its IUPAC name is cis-ethyl (1R,2S)-2-methylcyclohexane-1-carboxylate.

Molecular Properties

Compound Namecis-ethyl (1R,2S)-2-methylcyclohexane-1-carboxylate
PubChem CID12610629
Molecular FormulaC10H18O2
Molecular Weight170.25 g/mol
Exact Mass170.13
IUPAC Namecis-ethyl (1R,2S)-2-methylcyclohexane-1-carboxylate
SMILESCCOC(=O)[C@@H]1CCCC[C@@H]1C
InChIInChI=1S/C10H18O2/c1-3-12-10(11)9-7-5-4-6-8(9)2/h8-9H,3-7H2,1-2H3/t8-,9+/m0/s1
InChIKeyHBJZBPQYTLKQBY-DTWKUNHWSA-N
XLogP2.38
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.25
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of cis-ethyl (1R,2S)-2-methylcyclohexane-1-carboxylate?
The IUPAC name of cis-ethyl (1R,2S)-2-methylcyclohexane-1-carboxylate (CID 12610629) is cis-ethyl (1R,2S)-2-methylcyclohexane-1-carboxylate.
What is the SMILES notation for cis-ethyl (1R,2S)-2-methylcyclohexane-1-carboxylate?
The canonical SMILES for cis-ethyl (1R,2S)-2-methylcyclohexane-1-carboxylate is CCOC(=O)[C@@H]1CCCC[C@@H]1C.
What is the InChIKey of cis-ethyl (1R,2S)-2-methylcyclohexane-1-carboxylate?
The InChIKey is HBJZBPQYTLKQBY-DTWKUNHWSA-N. The full InChI is InChI=1S/C10H18O2/c1-3-12-10(11)9-7-5-4-6-8(9)2/h8-9H,3-7H2,1-2H3/t8-,9+/m0/s1.
What are the key properties of cis-ethyl (1R,2S)-2-methylcyclohexane-1-carboxylate?
cis-ethyl (1R,2S)-2-methylcyclohexane-1-carboxylate has a molecular weight of 170.25 g/mol, XLogP of 2.38, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for cis-ethyl (1R,2S)-2-methylcyclohexane-1-carboxylate is sourced from PubChem (CID 12610629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).