2-(4-methoxycyclohexa-1,5-dien-1-yl)acetaldehyde

C9H12O2 — CID 89324384

IUPAC2-(4-methoxycyclohexa-1,5-dien-1-yl)acetaldehyde
SMILESCOC1C=CC(CC=O)=CC1
InChIInChI=1S/C9H12O2/c1-11-9-4-2-8(3-5-9)6-7-10/h2-4,7,9H,5-6H2,1H3
InChIKeyACOXRCGDHPOPEY-UHFFFAOYSA-N
MW152.19 g/mol
LogP1.48
Rot. Bonds3

About 2-(4-methoxycyclohexa-1,5-dien-1-yl)acetaldehyde

2-(4-methoxycyclohexa-1,5-dien-1-yl)acetaldehyde (PubChem CID 89324384) has the molecular formula C9H12O2 and a molecular weight of 152.19 g/mol. Its IUPAC name is 2-(4-methoxycyclohexa-1,5-dien-1-yl)acetaldehyde.

Molecular Properties

Compound Name2-(4-methoxycyclohexa-1,5-dien-1-yl)acetaldehyde
PubChem CID89324384
Molecular FormulaC9H12O2
Molecular Weight152.19 g/mol
Exact Mass152.08
IUPAC Name2-(4-methoxycyclohexa-1,5-dien-1-yl)acetaldehyde
SMILESCOC1C=CC(CC=O)=CC1
InChIInChI=1S/C9H12O2/c1-11-9-4-2-8(3-5-9)6-7-10/h2-4,7,9H,5-6H2,1H3
InChIKeyACOXRCGDHPOPEY-UHFFFAOYSA-N
XLogP1.48
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500152.19
LogP ≤ 51.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-(4-methoxycyclohexa-1,5-dien-1-yl)acetaldehyde with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(4-methoxycyclohexa-1,5-dien-1-yl)acetaldehyde?
The IUPAC name of 2-(4-methoxycyclohexa-1,5-dien-1-yl)acetaldehyde (CID 89324384) is 2-(4-methoxycyclohexa-1,5-dien-1-yl)acetaldehyde.
What is the SMILES notation for 2-(4-methoxycyclohexa-1,5-dien-1-yl)acetaldehyde?
The canonical SMILES for 2-(4-methoxycyclohexa-1,5-dien-1-yl)acetaldehyde is COC1C=CC(CC=O)=CC1.
What is the InChIKey of 2-(4-methoxycyclohexa-1,5-dien-1-yl)acetaldehyde?
The InChIKey is ACOXRCGDHPOPEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O2/c1-11-9-4-2-8(3-5-9)6-7-10/h2-4,7,9H,5-6H2,1H3.
What are the key properties of 2-(4-methoxycyclohexa-1,5-dien-1-yl)acetaldehyde?
2-(4-methoxycyclohexa-1,5-dien-1-yl)acetaldehyde has a molecular weight of 152.19 g/mol, XLogP of 1.48, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methoxycyclohexa-1,5-dien-1-yl)acetaldehyde is sourced from PubChem (CID 89324384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).