[1-(hydroxymethyl)cyclohexyl]methyl acetate

C10H18O3 — CID 18183521

IUPAC[1-(hydroxymethyl)cyclohexyl]methyl acetate
SMILESCC(=O)OCC1(CO)CCCCC1
InChIInChI=1S/C10H18O3/c1-9(12)13-8-10(7-11)5-3-2-4-6-10/h11H,2-8H2,1H3
InChIKeyTUHPRLNSRNEEKW-UHFFFAOYSA-N
MW186.25 g/mol
LogP1.49
Rot. Bonds3

About [1-(hydroxymethyl)cyclohexyl]methyl acetate

[1-(hydroxymethyl)cyclohexyl]methyl acetate (PubChem CID 18183521) has the molecular formula C10H18O3 and a molecular weight of 186.25 g/mol. Its IUPAC name is [1-(hydroxymethyl)cyclohexyl]methyl acetate.

Molecular Properties

Compound Name[1-(hydroxymethyl)cyclohexyl]methyl acetate
PubChem CID18183521
Molecular FormulaC10H18O3
Molecular Weight186.25 g/mol
Exact Mass186.13
IUPAC Name[1-(hydroxymethyl)cyclohexyl]methyl acetate
SMILESCC(=O)OCC1(CO)CCCCC1
InChIInChI=1S/C10H18O3/c1-9(12)13-8-10(7-11)5-3-2-4-6-10/h11H,2-8H2,1H3
InChIKeyTUHPRLNSRNEEKW-UHFFFAOYSA-N
XLogP1.49
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.25
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [1-(hydroxymethyl)cyclohexyl]methyl acetate?
The IUPAC name of [1-(hydroxymethyl)cyclohexyl]methyl acetate (CID 18183521) is [1-(hydroxymethyl)cyclohexyl]methyl acetate.
What is the SMILES notation for [1-(hydroxymethyl)cyclohexyl]methyl acetate?
The canonical SMILES for [1-(hydroxymethyl)cyclohexyl]methyl acetate is CC(=O)OCC1(CO)CCCCC1.
What is the InChIKey of [1-(hydroxymethyl)cyclohexyl]methyl acetate?
The InChIKey is TUHPRLNSRNEEKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O3/c1-9(12)13-8-10(7-11)5-3-2-4-6-10/h11H,2-8H2,1H3.
What are the key properties of [1-(hydroxymethyl)cyclohexyl]methyl acetate?
[1-(hydroxymethyl)cyclohexyl]methyl acetate has a molecular weight of 186.25 g/mol, XLogP of 1.49, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(hydroxymethyl)cyclohexyl]methyl acetate is sourced from PubChem (CID 18183521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).