3-methyl-4-(3-oxoprop-1-enyl)benzaldehyde

C11H10O2 — CID 169459013

IUPAC3-methyl-4-(3-oxoprop-1-enyl)benzaldehyde
SMILESCc1cc(C=O)ccc1C=CC=O
InChIInChI=1S/C11H10O2/c1-9-7-10(8-13)4-5-11(9)3-2-6-12/h2-8H,1H3
InChIKeyCURHAEAWGXIIPV-UHFFFAOYSA-N
MW174.20 g/mol
LogP2.02
Rot. Bonds3

About 3-methyl-4-(3-oxoprop-1-enyl)benzaldehyde

3-methyl-4-(3-oxoprop-1-enyl)benzaldehyde (PubChem CID 169459013) has the molecular formula C11H10O2 and a molecular weight of 174.20 g/mol. Its IUPAC name is 3-methyl-4-(3-oxoprop-1-enyl)benzaldehyde.

Molecular Properties

Compound Name3-methyl-4-(3-oxoprop-1-enyl)benzaldehyde
PubChem CID169459013
Molecular FormulaC11H10O2
Molecular Weight174.20 g/mol
Exact Mass174.07
IUPAC Name3-methyl-4-(3-oxoprop-1-enyl)benzaldehyde
SMILESCc1cc(C=O)ccc1C=CC=O
InChIInChI=1S/C11H10O2/c1-9-7-10(8-13)4-5-11(9)3-2-6-12/h2-8H,1H3
InChIKeyCURHAEAWGXIIPV-UHFFFAOYSA-N
XLogP2.02
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.20
LogP ≤ 52.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-(3-oxoprop-1-enyl)benzaldehyde?
The IUPAC name of 3-methyl-4-(3-oxoprop-1-enyl)benzaldehyde (CID 169459013) is 3-methyl-4-(3-oxoprop-1-enyl)benzaldehyde.
What is the SMILES notation for 3-methyl-4-(3-oxoprop-1-enyl)benzaldehyde?
The canonical SMILES for 3-methyl-4-(3-oxoprop-1-enyl)benzaldehyde is Cc1cc(C=O)ccc1C=CC=O.
What is the InChIKey of 3-methyl-4-(3-oxoprop-1-enyl)benzaldehyde?
The InChIKey is CURHAEAWGXIIPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10O2/c1-9-7-10(8-13)4-5-11(9)3-2-6-12/h2-8H,1H3.
What are the key properties of 3-methyl-4-(3-oxoprop-1-enyl)benzaldehyde?
3-methyl-4-(3-oxoprop-1-enyl)benzaldehyde has a molecular weight of 174.20 g/mol, XLogP of 2.02, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-(3-oxoprop-1-enyl)benzaldehyde is sourced from PubChem (CID 169459013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).