6-(hydroxymethyl)-2,6-dimethylcyclohepta-2,4-dien-1-one

C10H14O2 — CID 12949932

IUPAC6-(hydroxymethyl)-2,6-dimethylcyclohepta-2,4-dien-1-one
SMILESCC1=CC=CC(C)(CO)CC1=O
InChIInChI=1S/C10H14O2/c1-8-4-3-5-10(2,7-11)6-9(8)12/h3-5,11H,6-7H2,1-2H3
InChIKeyAMFRAWZKUFCSBE-UHFFFAOYSA-N
MW166.22 g/mol
LogP1.46
Rot. Bonds1

About 6-(hydroxymethyl)-2,6-dimethylcyclohepta-2,4-dien-1-one

6-(hydroxymethyl)-2,6-dimethylcyclohepta-2,4-dien-1-one (PubChem CID 12949932) has the molecular formula C10H14O2 and a molecular weight of 166.22 g/mol. Its IUPAC name is 6-(hydroxymethyl)-2,6-dimethylcyclohepta-2,4-dien-1-one.

Molecular Properties

Compound Name6-(hydroxymethyl)-2,6-dimethylcyclohepta-2,4-dien-1-one
PubChem CID12949932
Molecular FormulaC10H14O2
Molecular Weight166.22 g/mol
Exact Mass166.10
IUPAC Name6-(hydroxymethyl)-2,6-dimethylcyclohepta-2,4-dien-1-one
SMILESCC1=CC=CC(C)(CO)CC1=O
InChIInChI=1S/C10H14O2/c1-8-4-3-5-10(2,7-11)6-9(8)12/h3-5,11H,6-7H2,1-2H3
InChIKeyAMFRAWZKUFCSBE-UHFFFAOYSA-N
XLogP1.46
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.22
LogP ≤ 51.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 6-(hydroxymethyl)-2,6-dimethylcyclohepta-2,4-dien-1-one?
The IUPAC name of 6-(hydroxymethyl)-2,6-dimethylcyclohepta-2,4-dien-1-one (CID 12949932) is 6-(hydroxymethyl)-2,6-dimethylcyclohepta-2,4-dien-1-one.
What is the SMILES notation for 6-(hydroxymethyl)-2,6-dimethylcyclohepta-2,4-dien-1-one?
The canonical SMILES for 6-(hydroxymethyl)-2,6-dimethylcyclohepta-2,4-dien-1-one is CC1=CC=CC(C)(CO)CC1=O.
What is the InChIKey of 6-(hydroxymethyl)-2,6-dimethylcyclohepta-2,4-dien-1-one?
The InChIKey is AMFRAWZKUFCSBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O2/c1-8-4-3-5-10(2,7-11)6-9(8)12/h3-5,11H,6-7H2,1-2H3.
What are the key properties of 6-(hydroxymethyl)-2,6-dimethylcyclohepta-2,4-dien-1-one?
6-(hydroxymethyl)-2,6-dimethylcyclohepta-2,4-dien-1-one has a molecular weight of 166.22 g/mol, XLogP of 1.46, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(hydroxymethyl)-2,6-dimethylcyclohepta-2,4-dien-1-one is sourced from PubChem (CID 12949932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).