cis-methyl (1S,2S)-2-(hydroxymethyl)cyclohexane-1-carboxylate

C9H16O3 — CID 14127586

IUPACcis-methyl (1S,2S)-2-(hydroxymethyl)cyclohexane-1-carboxylate
SMILESCOC(=O)[C@H]1CCCC[C@@H]1CO
InChIInChI=1S/C9H16O3/c1-12-9(11)8-5-3-2-4-7(8)6-10/h7-8,10H,2-6H2,1H3/t7-,8+/m1/s1
InChIKeyKZNXMMWIDJRYAG-SFYZADRCSA-N
MW172.22 g/mol
LogP0.96
Rot. Bonds2

About cis-methyl (1S,2S)-2-(hydroxymethyl)cyclohexane-1-carboxylate

cis-methyl (1S,2S)-2-(hydroxymethyl)cyclohexane-1-carboxylate (PubChem CID 14127586) has the molecular formula C9H16O3 and a molecular weight of 172.22 g/mol. Its IUPAC name is cis-methyl (1S,2S)-2-(hydroxymethyl)cyclohexane-1-carboxylate.

Molecular Properties

Compound Namecis-methyl (1S,2S)-2-(hydroxymethyl)cyclohexane-1-carboxylate
PubChem CID14127586
Molecular FormulaC9H16O3
Molecular Weight172.22 g/mol
Exact Mass172.11
IUPAC Namecis-methyl (1S,2S)-2-(hydroxymethyl)cyclohexane-1-carboxylate
SMILESCOC(=O)[C@H]1CCCC[C@@H]1CO
InChIInChI=1S/C9H16O3/c1-12-9(11)8-5-3-2-4-7(8)6-10/h7-8,10H,2-6H2,1H3/t7-,8+/m1/s1
InChIKeyKZNXMMWIDJRYAG-SFYZADRCSA-N
XLogP0.96
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.22
LogP ≤ 50.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of cis-methyl (1S,2S)-2-(hydroxymethyl)cyclohexane-1-carboxylate?
The IUPAC name of cis-methyl (1S,2S)-2-(hydroxymethyl)cyclohexane-1-carboxylate (CID 14127586) is cis-methyl (1S,2S)-2-(hydroxymethyl)cyclohexane-1-carboxylate.
What is the SMILES notation for cis-methyl (1S,2S)-2-(hydroxymethyl)cyclohexane-1-carboxylate?
The canonical SMILES for cis-methyl (1S,2S)-2-(hydroxymethyl)cyclohexane-1-carboxylate is COC(=O)[C@H]1CCCC[C@@H]1CO.
What is the InChIKey of cis-methyl (1S,2S)-2-(hydroxymethyl)cyclohexane-1-carboxylate?
The InChIKey is KZNXMMWIDJRYAG-SFYZADRCSA-N. The full InChI is InChI=1S/C9H16O3/c1-12-9(11)8-5-3-2-4-7(8)6-10/h7-8,10H,2-6H2,1H3/t7-,8+/m1/s1.
What are the key properties of cis-methyl (1S,2S)-2-(hydroxymethyl)cyclohexane-1-carboxylate?
cis-methyl (1S,2S)-2-(hydroxymethyl)cyclohexane-1-carboxylate has a molecular weight of 172.22 g/mol, XLogP of 0.96, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cis-methyl (1S,2S)-2-(hydroxymethyl)cyclohexane-1-carboxylate is sourced from PubChem (CID 14127586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).