4-(hydroxymethyl)cyclohexa-1,5-diene-1-carbaldehyde

C8H10O2 — CID 154546516

IUPAC4-(hydroxymethyl)cyclohexa-1,5-diene-1-carbaldehyde
SMILESO=CC1=CCC(CO)C=C1
InChIInChI=1S/C8H10O2/c9-5-7-1-2-8(6-10)4-3-7/h1-3,5,8,10H,4,6H2
InChIKeyLUKXHDFHLOXZMX-UHFFFAOYSA-N
MW138.17 g/mol
LogP0.68
Rot. Bonds2

About 4-(hydroxymethyl)cyclohexa-1,5-diene-1-carbaldehyde

4-(hydroxymethyl)cyclohexa-1,5-diene-1-carbaldehyde (PubChem CID 154546516) has the molecular formula C8H10O2 and a molecular weight of 138.17 g/mol. Its IUPAC name is 4-(hydroxymethyl)cyclohexa-1,5-diene-1-carbaldehyde.

Molecular Properties

Compound Name4-(hydroxymethyl)cyclohexa-1,5-diene-1-carbaldehyde
PubChem CID154546516
Molecular FormulaC8H10O2
Molecular Weight138.17 g/mol
Exact Mass138.07
IUPAC Name4-(hydroxymethyl)cyclohexa-1,5-diene-1-carbaldehyde
SMILESO=CC1=CCC(CO)C=C1
InChIInChI=1S/C8H10O2/c9-5-7-1-2-8(6-10)4-3-7/h1-3,5,8,10H,4,6H2
InChIKeyLUKXHDFHLOXZMX-UHFFFAOYSA-N
XLogP0.68
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
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'}

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Frequently Asked Questions

What is the IUPAC name of 4-(hydroxymethyl)cyclohexa-1,5-diene-1-carbaldehyde?
The IUPAC name of 4-(hydroxymethyl)cyclohexa-1,5-diene-1-carbaldehyde (CID 154546516) is 4-(hydroxymethyl)cyclohexa-1,5-diene-1-carbaldehyde.
What is the SMILES notation for 4-(hydroxymethyl)cyclohexa-1,5-diene-1-carbaldehyde?
The canonical SMILES for 4-(hydroxymethyl)cyclohexa-1,5-diene-1-carbaldehyde is O=CC1=CCC(CO)C=C1.
What is the InChIKey of 4-(hydroxymethyl)cyclohexa-1,5-diene-1-carbaldehyde?
The InChIKey is LUKXHDFHLOXZMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10O2/c9-5-7-1-2-8(6-10)4-3-7/h1-3,5,8,10H,4,6H2.
What are the key properties of 4-(hydroxymethyl)cyclohexa-1,5-diene-1-carbaldehyde?
4-(hydroxymethyl)cyclohexa-1,5-diene-1-carbaldehyde has a molecular weight of 138.17 g/mol, XLogP of 0.68, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(hydroxymethyl)cyclohexa-1,5-diene-1-carbaldehyde is sourced from PubChem (CID 154546516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).