2-(2,6-dihydroxy-1-methylcyclohexa-2,4-dien-1-yl)acetaldehyde

C9H12O3 — CID 131713932

IUPAC2-(2,6-dihydroxy-1-methylcyclohexa-2,4-dien-1-yl)acetaldehyde
SMILESCC1(CC=O)C(O)=CC=CC1O
InChIInChI=1S/C9H12O3/c1-9(5-6-10)7(11)3-2-4-8(9)12/h2-4,6-7,11-12H,5H2,1H3
InChIKeyWCHYIRDDFLFASN-UHFFFAOYSA-N
MW168.19 g/mol
LogP0.95
Rot. Bonds2

About 2-(2,6-dihydroxy-1-methylcyclohexa-2,4-dien-1-yl)acetaldehyde

2-(2,6-dihydroxy-1-methylcyclohexa-2,4-dien-1-yl)acetaldehyde (PubChem CID 131713932) has the molecular formula C9H12O3 and a molecular weight of 168.19 g/mol. Its IUPAC name is 2-(2,6-dihydroxy-1-methylcyclohexa-2,4-dien-1-yl)acetaldehyde.

Molecular Properties

Compound Name2-(2,6-dihydroxy-1-methylcyclohexa-2,4-dien-1-yl)acetaldehyde
PubChem CID131713932
Molecular FormulaC9H12O3
Molecular Weight168.19 g/mol
Exact Mass168.08
IUPAC Name2-(2,6-dihydroxy-1-methylcyclohexa-2,4-dien-1-yl)acetaldehyde
SMILESCC1(CC=O)C(O)=CC=CC1O
InChIInChI=1S/C9H12O3/c1-9(5-6-10)7(11)3-2-4-8(9)12/h2-4,6-7,11-12H,5H2,1H3
InChIKeyWCHYIRDDFLFASN-UHFFFAOYSA-N
XLogP0.95
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
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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Frequently Asked Questions

What is the IUPAC name of 2-(2,6-dihydroxy-1-methylcyclohexa-2,4-dien-1-yl)acetaldehyde?
The IUPAC name of 2-(2,6-dihydroxy-1-methylcyclohexa-2,4-dien-1-yl)acetaldehyde (CID 131713932) is 2-(2,6-dihydroxy-1-methylcyclohexa-2,4-dien-1-yl)acetaldehyde.
What is the SMILES notation for 2-(2,6-dihydroxy-1-methylcyclohexa-2,4-dien-1-yl)acetaldehyde?
The canonical SMILES for 2-(2,6-dihydroxy-1-methylcyclohexa-2,4-dien-1-yl)acetaldehyde is CC1(CC=O)C(O)=CC=CC1O.
What is the InChIKey of 2-(2,6-dihydroxy-1-methylcyclohexa-2,4-dien-1-yl)acetaldehyde?
The InChIKey is WCHYIRDDFLFASN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O3/c1-9(5-6-10)7(11)3-2-4-8(9)12/h2-4,6-7,11-12H,5H2,1H3.
What are the key properties of 2-(2,6-dihydroxy-1-methylcyclohexa-2,4-dien-1-yl)acetaldehyde?
2-(2,6-dihydroxy-1-methylcyclohexa-2,4-dien-1-yl)acetaldehyde has a molecular weight of 168.19 g/mol, XLogP of 0.95, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,6-dihydroxy-1-methylcyclohexa-2,4-dien-1-yl)acetaldehyde is sourced from PubChem (CID 131713932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).