[1-(hydroxymethyl)cyclohex-3-en-1-yl]methyl acetate

C10H16O3 — CID 19069497

IUPAC[1-(hydroxymethyl)cyclohex-3-en-1-yl]methyl acetate
SMILESCC(=O)OCC1(CO)CC=CCC1
InChIInChI=1S/C10H16O3/c1-9(12)13-8-10(7-11)5-3-2-4-6-10/h2-3,11H,4-8H2,1H3
InChIKeyUWDLVLBEIJGBKD-UHFFFAOYSA-N
MW184.24 g/mol
LogP1.27
Rot. Bonds3

About [1-(hydroxymethyl)cyclohex-3-en-1-yl]methyl acetate

[1-(hydroxymethyl)cyclohex-3-en-1-yl]methyl acetate (PubChem CID 19069497) has the molecular formula C10H16O3 and a molecular weight of 184.24 g/mol. Its IUPAC name is [1-(hydroxymethyl)cyclohex-3-en-1-yl]methyl acetate.

Molecular Properties

Compound Name[1-(hydroxymethyl)cyclohex-3-en-1-yl]methyl acetate
PubChem CID19069497
Molecular FormulaC10H16O3
Molecular Weight184.24 g/mol
Exact Mass184.11
IUPAC Name[1-(hydroxymethyl)cyclohex-3-en-1-yl]methyl acetate
SMILESCC(=O)OCC1(CO)CC=CCC1
InChIInChI=1S/C10H16O3/c1-9(12)13-8-10(7-11)5-3-2-4-6-10/h2-3,11H,4-8H2,1H3
InChIKeyUWDLVLBEIJGBKD-UHFFFAOYSA-N
XLogP1.27
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.24
LogP ≤ 51.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [1-(hydroxymethyl)cyclohex-3-en-1-yl]methyl acetate?
The IUPAC name of [1-(hydroxymethyl)cyclohex-3-en-1-yl]methyl acetate (CID 19069497) is [1-(hydroxymethyl)cyclohex-3-en-1-yl]methyl acetate.
What is the SMILES notation for [1-(hydroxymethyl)cyclohex-3-en-1-yl]methyl acetate?
The canonical SMILES for [1-(hydroxymethyl)cyclohex-3-en-1-yl]methyl acetate is CC(=O)OCC1(CO)CC=CCC1.
What is the InChIKey of [1-(hydroxymethyl)cyclohex-3-en-1-yl]methyl acetate?
The InChIKey is UWDLVLBEIJGBKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16O3/c1-9(12)13-8-10(7-11)5-3-2-4-6-10/h2-3,11H,4-8H2,1H3.
What are the key properties of [1-(hydroxymethyl)cyclohex-3-en-1-yl]methyl acetate?
[1-(hydroxymethyl)cyclohex-3-en-1-yl]methyl acetate has a molecular weight of 184.24 g/mol, XLogP of 1.27, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(hydroxymethyl)cyclohex-3-en-1-yl]methyl acetate is sourced from PubChem (CID 19069497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).