1-(hydroxymethyl)-6-methylcyclohexa-2,4-diene-1-carbaldehyde

C9H12O2 — CID 123247195

IUPAC1-(hydroxymethyl)-6-methylcyclohexa-2,4-diene-1-carbaldehyde
SMILESCC1C=CC=CC1(C=O)CO
InChIInChI=1S/C9H12O2/c1-8-4-2-3-5-9(8,6-10)7-11/h2-6,8,11H,7H2,1H3
InChIKeyPAQOJOXVKQJPFP-UHFFFAOYSA-N
MW152.19 g/mol
LogP0.93
Rot. Bonds2

About 1-(hydroxymethyl)-6-methylcyclohexa-2,4-diene-1-carbaldehyde

1-(hydroxymethyl)-6-methylcyclohexa-2,4-diene-1-carbaldehyde (PubChem CID 123247195) has the molecular formula C9H12O2 and a molecular weight of 152.19 g/mol. Its IUPAC name is 1-(hydroxymethyl)-6-methylcyclohexa-2,4-diene-1-carbaldehyde.

Molecular Properties

Compound Name1-(hydroxymethyl)-6-methylcyclohexa-2,4-diene-1-carbaldehyde
PubChem CID123247195
Molecular FormulaC9H12O2
Molecular Weight152.19 g/mol
Exact Mass152.08
IUPAC Name1-(hydroxymethyl)-6-methylcyclohexa-2,4-diene-1-carbaldehyde
SMILESCC1C=CC=CC1(C=O)CO
InChIInChI=1S/C9H12O2/c1-8-4-2-3-5-9(8,6-10)7-11/h2-6,8,11H,7H2,1H3
InChIKeyPAQOJOXVKQJPFP-UHFFFAOYSA-N
XLogP0.93
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500152.19
LogP ≤ 50.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(hydroxymethyl)-6-methylcyclohexa-2,4-diene-1-carbaldehyde?
The IUPAC name of 1-(hydroxymethyl)-6-methylcyclohexa-2,4-diene-1-carbaldehyde (CID 123247195) is 1-(hydroxymethyl)-6-methylcyclohexa-2,4-diene-1-carbaldehyde.
What is the SMILES notation for 1-(hydroxymethyl)-6-methylcyclohexa-2,4-diene-1-carbaldehyde?
The canonical SMILES for 1-(hydroxymethyl)-6-methylcyclohexa-2,4-diene-1-carbaldehyde is CC1C=CC=CC1(C=O)CO.
What is the InChIKey of 1-(hydroxymethyl)-6-methylcyclohexa-2,4-diene-1-carbaldehyde?
The InChIKey is PAQOJOXVKQJPFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O2/c1-8-4-2-3-5-9(8,6-10)7-11/h2-6,8,11H,7H2,1H3.
What are the key properties of 1-(hydroxymethyl)-6-methylcyclohexa-2,4-diene-1-carbaldehyde?
1-(hydroxymethyl)-6-methylcyclohexa-2,4-diene-1-carbaldehyde has a molecular weight of 152.19 g/mol, XLogP of 0.93, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(hydroxymethyl)-6-methylcyclohexa-2,4-diene-1-carbaldehyde is sourced from PubChem (CID 123247195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).