2,6-dihydroxy-1,4-dimethylcyclohexa-2,4-diene-1-carbaldehyde

C9H12O3 — CID 131713934

IUPAC2,6-dihydroxy-1,4-dimethylcyclohexa-2,4-diene-1-carbaldehyde
SMILESCC1=CC(O)C(C)(C=O)C(O)=C1
InChIInChI=1S/C9H12O3/c1-6-3-7(11)9(2,5-10)8(12)4-6/h3-5,7,11-12H,1-2H3
InChIKeyYALDRFTYWVSSGI-UHFFFAOYSA-N
MW168.19 g/mol
LogP0.95
Rot. Bonds1

About 2,6-dihydroxy-1,4-dimethylcyclohexa-2,4-diene-1-carbaldehyde

2,6-dihydroxy-1,4-dimethylcyclohexa-2,4-diene-1-carbaldehyde (PubChem CID 131713934) has the molecular formula C9H12O3 and a molecular weight of 168.19 g/mol. Its IUPAC name is 2,6-dihydroxy-1,4-dimethylcyclohexa-2,4-diene-1-carbaldehyde.

Molecular Properties

Compound Name2,6-dihydroxy-1,4-dimethylcyclohexa-2,4-diene-1-carbaldehyde
PubChem CID131713934
Molecular FormulaC9H12O3
Molecular Weight168.19 g/mol
Exact Mass168.08
IUPAC Name2,6-dihydroxy-1,4-dimethylcyclohexa-2,4-diene-1-carbaldehyde
SMILESCC1=CC(O)C(C)(C=O)C(O)=C1
InChIInChI=1S/C9H12O3/c1-6-3-7(11)9(2,5-10)8(12)4-6/h3-5,7,11-12H,1-2H3
InChIKeyYALDRFTYWVSSGI-UHFFFAOYSA-N
XLogP0.95
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.19
LogP ≤ 50.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3,6-dimethyl-6-sulfanylcyclohexa-2,4-dien-1-ol
CID 87698973
1-hydroxy-4-methylcyclohexa-2,4-diene-1,2-dicarbaldehyde
CID 150206567
6-tert-butyl-1-hydroxy-4-methylcyclohexa-2,4-diene-1-carbaldehyde
CID 139799810
4,5-dihydroxy-2,5-dimethylcyclohex-2-en-1-one
CID 162851576
3,4,4,5-tetrahydroxycyclohexa-1,5-diene-1-carboxylic acid
CID 175149191
1,3,6-trimethylcyclohexa-2,4-diene-1-carbaldehyde
CID 175145717
(4S,5S)-4,5-dihydroxy-2,5-dimethylcyclohex-2-en-1-one
CID 139586018
2-(2,6-dihydroxy-1-methylcyclohexa-2,4-dien-1-yl)acetaldehyde
CID 131713932
6-tert-butyl-3,6-dimethylcyclohexa-2,4-dien-1-ol
CID 23160401
3,8-dihydroxy-6,6,10-trimethyltricyclo[5.3.1.04,11]undec-1-ene-4-carbaldehyde
CID 163080650
3,5,6-trimethylcyclohexa-2,4-dien-1-ol
CID 152794150
4-hydroxy-1-methylcyclohexa-2,5-diene-1-carbaldehyde
CID 3573960

Frequently Asked Questions

What is the IUPAC name of 2,6-dihydroxy-1,4-dimethylcyclohexa-2,4-diene-1-carbaldehyde?
The IUPAC name of 2,6-dihydroxy-1,4-dimethylcyclohexa-2,4-diene-1-carbaldehyde (CID 131713934) is 2,6-dihydroxy-1,4-dimethylcyclohexa-2,4-diene-1-carbaldehyde.
What is the SMILES notation for 2,6-dihydroxy-1,4-dimethylcyclohexa-2,4-diene-1-carbaldehyde?
The canonical SMILES for 2,6-dihydroxy-1,4-dimethylcyclohexa-2,4-diene-1-carbaldehyde is CC1=CC(O)C(C)(C=O)C(O)=C1.
What is the InChIKey of 2,6-dihydroxy-1,4-dimethylcyclohexa-2,4-diene-1-carbaldehyde?
The InChIKey is YALDRFTYWVSSGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O3/c1-6-3-7(11)9(2,5-10)8(12)4-6/h3-5,7,11-12H,1-2H3.
What are the key properties of 2,6-dihydroxy-1,4-dimethylcyclohexa-2,4-diene-1-carbaldehyde?
2,6-dihydroxy-1,4-dimethylcyclohexa-2,4-diene-1-carbaldehyde has a molecular weight of 168.19 g/mol, XLogP of 0.95, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dihydroxy-1,4-dimethylcyclohexa-2,4-diene-1-carbaldehyde is sourced from PubChem (CID 131713934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).