4-hydroxy-1-methylcyclohexa-2,5-diene-1-carbaldehyde

C8H10O2 — CID 3573960

IUPAC4-hydroxy-1-methylcyclohexa-2,5-diene-1-carbaldehyde
SMILESCC1(C=O)C=CC(O)C=C1
InChIInChI=1S/C8H10O2/c1-8(6-9)4-2-7(10)3-5-8/h2-7,10H,1H3
InChIKeyCIDNINOUOKSYIU-UHFFFAOYSA-N
MW138.17 g/mol
LogP0.68
Rot. Bonds1

About 4-hydroxy-1-methylcyclohexa-2,5-diene-1-carbaldehyde

4-hydroxy-1-methylcyclohexa-2,5-diene-1-carbaldehyde (PubChem CID 3573960) has the molecular formula C8H10O2 and a molecular weight of 138.17 g/mol. Its IUPAC name is 4-hydroxy-1-methylcyclohexa-2,5-diene-1-carbaldehyde.

Molecular Properties

Compound Name4-hydroxy-1-methylcyclohexa-2,5-diene-1-carbaldehyde
PubChem CID3573960
Molecular FormulaC8H10O2
Molecular Weight138.17 g/mol
Exact Mass138.07
IUPAC Name4-hydroxy-1-methylcyclohexa-2,5-diene-1-carbaldehyde
SMILESCC1(C=O)C=CC(O)C=C1
InChIInChI=1S/C8H10O2/c1-8(6-9)4-2-7(10)3-5-8/h2-7,10H,1H3
InChIKeyCIDNINOUOKSYIU-UHFFFAOYSA-N
XLogP0.68
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 ≤ 50.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-1-methylcyclohexa-2,5-diene-1-carbaldehyde?
The IUPAC name of 4-hydroxy-1-methylcyclohexa-2,5-diene-1-carbaldehyde (CID 3573960) is 4-hydroxy-1-methylcyclohexa-2,5-diene-1-carbaldehyde.
What is the SMILES notation for 4-hydroxy-1-methylcyclohexa-2,5-diene-1-carbaldehyde?
The canonical SMILES for 4-hydroxy-1-methylcyclohexa-2,5-diene-1-carbaldehyde is CC1(C=O)C=CC(O)C=C1.
What is the InChIKey of 4-hydroxy-1-methylcyclohexa-2,5-diene-1-carbaldehyde?
The InChIKey is CIDNINOUOKSYIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10O2/c1-8(6-9)4-2-7(10)3-5-8/h2-7,10H,1H3.
What are the key properties of 4-hydroxy-1-methylcyclohexa-2,5-diene-1-carbaldehyde?
4-hydroxy-1-methylcyclohexa-2,5-diene-1-carbaldehyde has a molecular weight of 138.17 g/mol, XLogP of 0.68, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-1-methylcyclohexa-2,5-diene-1-carbaldehyde is sourced from PubChem (CID 3573960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).