2-cyclohepta-2,4,6-trien-1-yl-3-hydroxypropanal

C10H12O2 — CID 142179134

IUPAC2-cyclohepta-2,4,6-trien-1-yl-3-hydroxypropanal
SMILESO=CC(CO)C1C=CC=CC=C1
InChIInChI=1S/C10H12O2/c11-7-10(8-12)9-5-3-1-2-4-6-9/h1-7,9-10,12H,8H2
InChIKeyWYNDZBJSHMASHZ-UHFFFAOYSA-N
MW164.20 g/mol
LogP1.09
Rot. Bonds3

About 2-cyclohepta-2,4,6-trien-1-yl-3-hydroxypropanal

2-cyclohepta-2,4,6-trien-1-yl-3-hydroxypropanal (PubChem CID 142179134) has the molecular formula C10H12O2 and a molecular weight of 164.20 g/mol. Its IUPAC name is 2-cyclohepta-2,4,6-trien-1-yl-3-hydroxypropanal.

Molecular Properties

Compound Name2-cyclohepta-2,4,6-trien-1-yl-3-hydroxypropanal
PubChem CID142179134
Molecular FormulaC10H12O2
Molecular Weight164.20 g/mol
Exact Mass164.08
IUPAC Name2-cyclohepta-2,4,6-trien-1-yl-3-hydroxypropanal
SMILESO=CC(CO)C1C=CC=CC=C1
InChIInChI=1S/C10H12O2/c11-7-10(8-12)9-5-3-1-2-4-6-9/h1-7,9-10,12H,8H2
InChIKeyWYNDZBJSHMASHZ-UHFFFAOYSA-N
XLogP1.09
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.20
LogP ≤ 51.09
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 2-cyclohepta-2,4,6-trien-1-yl-3-hydroxypropanal?
The IUPAC name of 2-cyclohepta-2,4,6-trien-1-yl-3-hydroxypropanal (CID 142179134) is 2-cyclohepta-2,4,6-trien-1-yl-3-hydroxypropanal.
What is the SMILES notation for 2-cyclohepta-2,4,6-trien-1-yl-3-hydroxypropanal?
The canonical SMILES for 2-cyclohepta-2,4,6-trien-1-yl-3-hydroxypropanal is O=CC(CO)C1C=CC=CC=C1.
What is the InChIKey of 2-cyclohepta-2,4,6-trien-1-yl-3-hydroxypropanal?
The InChIKey is WYNDZBJSHMASHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O2/c11-7-10(8-12)9-5-3-1-2-4-6-9/h1-7,9-10,12H,8H2.
What are the key properties of 2-cyclohepta-2,4,6-trien-1-yl-3-hydroxypropanal?
2-cyclohepta-2,4,6-trien-1-yl-3-hydroxypropanal has a molecular weight of 164.20 g/mol, XLogP of 1.09, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclohepta-2,4,6-trien-1-yl-3-hydroxypropanal is sourced from PubChem (CID 142179134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).