[6-(hydroxymethyl)-4-methylcyclohexa-1,3-dien-1-yl]methyl acetate

C11H16O3 — CID 121263905

IUPAC[6-(hydroxymethyl)-4-methylcyclohexa-1,3-dien-1-yl]methyl acetate
SMILESCC(=O)OCC1=CC=C(C)CC1CO
InChIInChI=1S/C11H16O3/c1-8-3-4-10(7-14-9(2)13)11(5-8)6-12/h3-4,11-12H,5-7H2,1-2H3
InChIKeyKEBQJBXVMOAWMI-UHFFFAOYSA-N
MW196.25 g/mol
LogP1.43
Rot. Bonds3

About [6-(hydroxymethyl)-4-methylcyclohexa-1,3-dien-1-yl]methyl acetate

[6-(hydroxymethyl)-4-methylcyclohexa-1,3-dien-1-yl]methyl acetate (PubChem CID 121263905) has the molecular formula C11H16O3 and a molecular weight of 196.25 g/mol. Its IUPAC name is [6-(hydroxymethyl)-4-methylcyclohexa-1,3-dien-1-yl]methyl acetate.

Molecular Properties

Compound Name[6-(hydroxymethyl)-4-methylcyclohexa-1,3-dien-1-yl]methyl acetate
PubChem CID121263905
Molecular FormulaC11H16O3
Molecular Weight196.25 g/mol
Exact Mass196.11
IUPAC Name[6-(hydroxymethyl)-4-methylcyclohexa-1,3-dien-1-yl]methyl acetate
SMILESCC(=O)OCC1=CC=C(C)CC1CO
InChIInChI=1S/C11H16O3/c1-8-3-4-10(7-14-9(2)13)11(5-8)6-12/h3-4,11-12H,5-7H2,1-2H3
InChIKeyKEBQJBXVMOAWMI-UHFFFAOYSA-N
XLogP1.43
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.25
LogP ≤ 51.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [6-(hydroxymethyl)-4-methylcyclohexa-1,3-dien-1-yl]methyl acetate?
The IUPAC name of [6-(hydroxymethyl)-4-methylcyclohexa-1,3-dien-1-yl]methyl acetate (CID 121263905) is [6-(hydroxymethyl)-4-methylcyclohexa-1,3-dien-1-yl]methyl acetate.
What is the SMILES notation for [6-(hydroxymethyl)-4-methylcyclohexa-1,3-dien-1-yl]methyl acetate?
The canonical SMILES for [6-(hydroxymethyl)-4-methylcyclohexa-1,3-dien-1-yl]methyl acetate is CC(=O)OCC1=CC=C(C)CC1CO.
What is the InChIKey of [6-(hydroxymethyl)-4-methylcyclohexa-1,3-dien-1-yl]methyl acetate?
The InChIKey is KEBQJBXVMOAWMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O3/c1-8-3-4-10(7-14-9(2)13)11(5-8)6-12/h3-4,11-12H,5-7H2,1-2H3.
What are the key properties of [6-(hydroxymethyl)-4-methylcyclohexa-1,3-dien-1-yl]methyl acetate?
[6-(hydroxymethyl)-4-methylcyclohexa-1,3-dien-1-yl]methyl acetate has a molecular weight of 196.25 g/mol, XLogP of 1.43, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(hydroxymethyl)-4-methylcyclohexa-1,3-dien-1-yl]methyl acetate is sourced from PubChem (CID 121263905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).