3-hydroxy-2,6,6-trimethyl-5-oxocyclohexa-1,3-diene-1-carbaldehyde

C10H12O3 — CID 91753280

IUPAC3-hydroxy-2,6,6-trimethyl-5-oxocyclohexa-1,3-diene-1-carbaldehyde
SMILESCC1=C(C=O)C(C)(C)C(=O)C=C1O
InChIInChI=1S/C10H12O3/c1-6-7(5-11)10(2,3)9(13)4-8(6)12/h4-5,12H,1-3H3
InChIKeyCYEJTKLZJUZCOS-UHFFFAOYSA-N
MW180.20 g/mol
LogP1.55
Rot. Bonds1

About 3-hydroxy-2,6,6-trimethyl-5-oxocyclohexa-1,3-diene-1-carbaldehyde

3-hydroxy-2,6,6-trimethyl-5-oxocyclohexa-1,3-diene-1-carbaldehyde (PubChem CID 91753280) has the molecular formula C10H12O3 and a molecular weight of 180.20 g/mol. Its IUPAC name is 3-hydroxy-2,6,6-trimethyl-5-oxocyclohexa-1,3-diene-1-carbaldehyde.

Molecular Properties

Compound Name3-hydroxy-2,6,6-trimethyl-5-oxocyclohexa-1,3-diene-1-carbaldehyde
PubChem CID91753280
Molecular FormulaC10H12O3
Molecular Weight180.20 g/mol
Exact Mass180.08
IUPAC Name3-hydroxy-2,6,6-trimethyl-5-oxocyclohexa-1,3-diene-1-carbaldehyde
SMILESCC1=C(C=O)C(C)(C)C(=O)C=C1O
InChIInChI=1S/C10H12O3/c1-6-7(5-11)10(2,3)9(13)4-8(6)12/h4-5,12H,1-3H3
InChIKeyCYEJTKLZJUZCOS-UHFFFAOYSA-N
XLogP1.55
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.20
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-hydroxy-2,6,6-trimethyl-5-oxocyclohexa-1,3-diene-1-carbaldehyde with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-2,6,6-trimethyl-5-oxocyclohexa-1,3-diene-1-carbaldehyde?
The IUPAC name of 3-hydroxy-2,6,6-trimethyl-5-oxocyclohexa-1,3-diene-1-carbaldehyde (CID 91753280) is 3-hydroxy-2,6,6-trimethyl-5-oxocyclohexa-1,3-diene-1-carbaldehyde.
What is the SMILES notation for 3-hydroxy-2,6,6-trimethyl-5-oxocyclohexa-1,3-diene-1-carbaldehyde?
The canonical SMILES for 3-hydroxy-2,6,6-trimethyl-5-oxocyclohexa-1,3-diene-1-carbaldehyde is CC1=C(C=O)C(C)(C)C(=O)C=C1O.
What is the InChIKey of 3-hydroxy-2,6,6-trimethyl-5-oxocyclohexa-1,3-diene-1-carbaldehyde?
The InChIKey is CYEJTKLZJUZCOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O3/c1-6-7(5-11)10(2,3)9(13)4-8(6)12/h4-5,12H,1-3H3.
What are the key properties of 3-hydroxy-2,6,6-trimethyl-5-oxocyclohexa-1,3-diene-1-carbaldehyde?
3-hydroxy-2,6,6-trimethyl-5-oxocyclohexa-1,3-diene-1-carbaldehyde has a molecular weight of 180.20 g/mol, XLogP of 1.55, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-2,6,6-trimethyl-5-oxocyclohexa-1,3-diene-1-carbaldehyde is sourced from PubChem (CID 91753280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).