[3-(hydroxymethyl)-2,2,3-trimethylcyclopentyl]methyl acetate

C12H22O3 — CID 20578019

IUPAC[3-(hydroxymethyl)-2,2,3-trimethylcyclopentyl]methyl acetate
SMILESCC(=O)OCC1CCC(C)(CO)C1(C)C
InChIInChI=1S/C12H22O3/c1-9(14)15-7-10-5-6-12(4,8-13)11(10,2)3/h10,13H,5-8H2,1-4H3
InChIKeyHKGXPRCHYNRTGU-UHFFFAOYSA-N
MW214.30 g/mol
LogP1.98
Rot. Bonds3

About [3-(hydroxymethyl)-2,2,3-trimethylcyclopentyl]methyl acetate

[3-(hydroxymethyl)-2,2,3-trimethylcyclopentyl]methyl acetate (PubChem CID 20578019) has the molecular formula C12H22O3 and a molecular weight of 214.30 g/mol. Its IUPAC name is [3-(hydroxymethyl)-2,2,3-trimethylcyclopentyl]methyl acetate.

Molecular Properties

Compound Name[3-(hydroxymethyl)-2,2,3-trimethylcyclopentyl]methyl acetate
PubChem CID20578019
Molecular FormulaC12H22O3
Molecular Weight214.30 g/mol
Exact Mass214.16
IUPAC Name[3-(hydroxymethyl)-2,2,3-trimethylcyclopentyl]methyl acetate
SMILESCC(=O)OCC1CCC(C)(CO)C1(C)C
InChIInChI=1S/C12H22O3/c1-9(14)15-7-10-5-6-12(4,8-13)11(10,2)3/h10,13H,5-8H2,1-4H3
InChIKeyHKGXPRCHYNRTGU-UHFFFAOYSA-N
XLogP1.98
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.30
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [3-(hydroxymethyl)-2,2,3-trimethylcyclopentyl]methyl acetate?
The IUPAC name of [3-(hydroxymethyl)-2,2,3-trimethylcyclopentyl]methyl acetate (CID 20578019) is [3-(hydroxymethyl)-2,2,3-trimethylcyclopentyl]methyl acetate.
What is the SMILES notation for [3-(hydroxymethyl)-2,2,3-trimethylcyclopentyl]methyl acetate?
The canonical SMILES for [3-(hydroxymethyl)-2,2,3-trimethylcyclopentyl]methyl acetate is CC(=O)OCC1CCC(C)(CO)C1(C)C.
What is the InChIKey of [3-(hydroxymethyl)-2,2,3-trimethylcyclopentyl]methyl acetate?
The InChIKey is HKGXPRCHYNRTGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O3/c1-9(14)15-7-10-5-6-12(4,8-13)11(10,2)3/h10,13H,5-8H2,1-4H3.
What are the key properties of [3-(hydroxymethyl)-2,2,3-trimethylcyclopentyl]methyl acetate?
[3-(hydroxymethyl)-2,2,3-trimethylcyclopentyl]methyl acetate has a molecular weight of 214.30 g/mol, XLogP of 1.98, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(hydroxymethyl)-2,2,3-trimethylcyclopentyl]methyl acetate is sourced from PubChem (CID 20578019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).