2-(1-methylcyclohexa-2,4-dien-1-yl)acetaldehyde

C9H12O — CID 90148983

IUPAC2-(1-methylcyclohexa-2,4-dien-1-yl)acetaldehyde
SMILESCC1(CC=O)C=CC=CC1
InChIInChI=1S/C9H12O/c1-9(7-8-10)5-3-2-4-6-9/h2-5,8H,6-7H2,1H3
InChIKeyZBXZJWPLSZFQEK-UHFFFAOYSA-N
MW136.19 g/mol
LogP2.10
Rot. Bonds2

About 2-(1-methylcyclohexa-2,4-dien-1-yl)acetaldehyde

2-(1-methylcyclohexa-2,4-dien-1-yl)acetaldehyde (PubChem CID 90148983) has the molecular formula C9H12O and a molecular weight of 136.19 g/mol. Its IUPAC name is 2-(1-methylcyclohexa-2,4-dien-1-yl)acetaldehyde.

Molecular Properties

Compound Name2-(1-methylcyclohexa-2,4-dien-1-yl)acetaldehyde
PubChem CID90148983
Molecular FormulaC9H12O
Molecular Weight136.19 g/mol
Exact Mass136.09
IUPAC Name2-(1-methylcyclohexa-2,4-dien-1-yl)acetaldehyde
SMILESCC1(CC=O)C=CC=CC1
InChIInChI=1S/C9H12O/c1-9(7-8-10)5-3-2-4-6-9/h2-5,8H,6-7H2,1H3
InChIKeyZBXZJWPLSZFQEK-UHFFFAOYSA-N
XLogP2.10
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500136.19
LogP ≤ 52.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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-(1-methylcyclohexa-2,4-dien-1-yl)acetaldehyde?
The IUPAC name of 2-(1-methylcyclohexa-2,4-dien-1-yl)acetaldehyde (CID 90148983) is 2-(1-methylcyclohexa-2,4-dien-1-yl)acetaldehyde.
What is the SMILES notation for 2-(1-methylcyclohexa-2,4-dien-1-yl)acetaldehyde?
The canonical SMILES for 2-(1-methylcyclohexa-2,4-dien-1-yl)acetaldehyde is CC1(CC=O)C=CC=CC1.
What is the InChIKey of 2-(1-methylcyclohexa-2,4-dien-1-yl)acetaldehyde?
The InChIKey is ZBXZJWPLSZFQEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O/c1-9(7-8-10)5-3-2-4-6-9/h2-5,8H,6-7H2,1H3.
What are the key properties of 2-(1-methylcyclohexa-2,4-dien-1-yl)acetaldehyde?
2-(1-methylcyclohexa-2,4-dien-1-yl)acetaldehyde has a molecular weight of 136.19 g/mol, XLogP of 2.10, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-methylcyclohexa-2,4-dien-1-yl)acetaldehyde is sourced from PubChem (CID 90148983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).