methyl 2-(hydroxymethyl)cyclohexane-1-carboxylate

C9H16O3 — CID 14127585

IUPACmethyl 2-(hydroxymethyl)cyclohexane-1-carboxylate
SMILESCOC(=O)C1CCCCC1CO
InChIInChI=1S/C9H16O3/c1-12-9(11)8-5-3-2-4-7(8)6-10/h7-8,10H,2-6H2,1H3
InChIKeyKZNXMMWIDJRYAG-UHFFFAOYSA-N
MW172.22 g/mol
LogP0.96
Rot. Bonds2

About methyl 2-(hydroxymethyl)cyclohexane-1-carboxylate

methyl 2-(hydroxymethyl)cyclohexane-1-carboxylate (PubChem CID 14127585) has the molecular formula C9H16O3 and a molecular weight of 172.22 g/mol. Its IUPAC name is methyl 2-(hydroxymethyl)cyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl 2-(hydroxymethyl)cyclohexane-1-carboxylate
PubChem CID14127585
Molecular FormulaC9H16O3
Molecular Weight172.22 g/mol
Exact Mass172.11
IUPAC Namemethyl 2-(hydroxymethyl)cyclohexane-1-carboxylate
SMILESCOC(=O)C1CCCCC1CO
InChIInChI=1S/C9H16O3/c1-12-9(11)8-5-3-2-4-7(8)6-10/h7-8,10H,2-6H2,1H3
InChIKeyKZNXMMWIDJRYAG-UHFFFAOYSA-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 methyl 2-(hydroxymethyl)cyclohexane-1-carboxylate?
The IUPAC name of methyl 2-(hydroxymethyl)cyclohexane-1-carboxylate (CID 14127585) is methyl 2-(hydroxymethyl)cyclohexane-1-carboxylate.
What is the SMILES notation for methyl 2-(hydroxymethyl)cyclohexane-1-carboxylate?
The canonical SMILES for methyl 2-(hydroxymethyl)cyclohexane-1-carboxylate is COC(=O)C1CCCCC1CO.
What is the InChIKey of methyl 2-(hydroxymethyl)cyclohexane-1-carboxylate?
The InChIKey is KZNXMMWIDJRYAG-UHFFFAOYSA-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.
What are the key properties of methyl 2-(hydroxymethyl)cyclohexane-1-carboxylate?
methyl 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 methyl 2-(hydroxymethyl)cyclohexane-1-carboxylate is sourced from PubChem (CID 14127585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).