1-hydroxy-3-methylcyclohexa-2,4-diene-1-carbaldehyde

C8H10O2 — CID 141349698

IUPAC1-hydroxy-3-methylcyclohexa-2,4-diene-1-carbaldehyde
SMILESCC1=CC(O)(C=O)CC=C1
InChIInChI=1S/C8H10O2/c1-7-3-2-4-8(10,5-7)6-9/h2-3,5-6,10H,4H2,1H3
InChIKeyAQBHSPGOQYHQBG-UHFFFAOYSA-N
MW138.17 g/mol
LogP0.82
Rot. Bonds1

About 1-hydroxy-3-methylcyclohexa-2,4-diene-1-carbaldehyde

1-hydroxy-3-methylcyclohexa-2,4-diene-1-carbaldehyde (PubChem CID 141349698) has the molecular formula C8H10O2 and a molecular weight of 138.17 g/mol. Its IUPAC name is 1-hydroxy-3-methylcyclohexa-2,4-diene-1-carbaldehyde.

Molecular Properties

Compound Name1-hydroxy-3-methylcyclohexa-2,4-diene-1-carbaldehyde
PubChem CID141349698
Molecular FormulaC8H10O2
Molecular Weight138.17 g/mol
Exact Mass138.07
IUPAC Name1-hydroxy-3-methylcyclohexa-2,4-diene-1-carbaldehyde
SMILESCC1=CC(O)(C=O)CC=C1
InChIInChI=1S/C8H10O2/c1-7-3-2-4-8(10,5-7)6-9/h2-3,5-6,10H,4H2,1H3
InChIKeyAQBHSPGOQYHQBG-UHFFFAOYSA-N
XLogP0.82
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500138.17
LogP ≤ 50.82
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-hydroxy-3-methylcyclohexa-2,4-diene-1-carbaldehyde?
The IUPAC name of 1-hydroxy-3-methylcyclohexa-2,4-diene-1-carbaldehyde (CID 141349698) is 1-hydroxy-3-methylcyclohexa-2,4-diene-1-carbaldehyde.
What is the SMILES notation for 1-hydroxy-3-methylcyclohexa-2,4-diene-1-carbaldehyde?
The canonical SMILES for 1-hydroxy-3-methylcyclohexa-2,4-diene-1-carbaldehyde is CC1=CC(O)(C=O)CC=C1.
What is the InChIKey of 1-hydroxy-3-methylcyclohexa-2,4-diene-1-carbaldehyde?
The InChIKey is AQBHSPGOQYHQBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10O2/c1-7-3-2-4-8(10,5-7)6-9/h2-3,5-6,10H,4H2,1H3.
What are the key properties of 1-hydroxy-3-methylcyclohexa-2,4-diene-1-carbaldehyde?
1-hydroxy-3-methylcyclohexa-2,4-diene-1-carbaldehyde has a molecular weight of 138.17 g/mol, XLogP of 0.82, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hydroxy-3-methylcyclohexa-2,4-diene-1-carbaldehyde is sourced from PubChem (CID 141349698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).