2-[(3-cyclopropylphenyl)methylidene]butanal

C14H16O — CID 79977528

IUPAC2-[(3-cyclopropylphenyl)methylidene]butanal
SMILESCCC(C=O)=Cc1cccc(C2CC2)c1
InChIInChI=1S/C14H16O/c1-2-11(10-15)8-12-4-3-5-14(9-12)13-6-7-13/h3-5,8-10,13H,2,6-7H2,1H3
InChIKeyQEEVRXDUJCRRHN-UHFFFAOYSA-N
MW200.28 g/mol
LogP3.56
Rot. Bonds4

About 2-[(3-cyclopropylphenyl)methylidene]butanal

2-[(3-cyclopropylphenyl)methylidene]butanal (PubChem CID 79977528) has the molecular formula C14H16O and a molecular weight of 200.28 g/mol. Its IUPAC name is 2-[(3-cyclopropylphenyl)methylidene]butanal.

Molecular Properties

Compound Name2-[(3-cyclopropylphenyl)methylidene]butanal
PubChem CID79977528
Molecular FormulaC14H16O
Molecular Weight200.28 g/mol
Exact Mass200.12
IUPAC Name2-[(3-cyclopropylphenyl)methylidene]butanal
SMILESCCC(C=O)=Cc1cccc(C2CC2)c1
InChIInChI=1S/C14H16O/c1-2-11(10-15)8-12-4-3-5-14(9-12)13-6-7-13/h3-5,8-10,13H,2,6-7H2,1H3
InChIKeyQEEVRXDUJCRRHN-UHFFFAOYSA-N
XLogP3.56
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.28
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 2-[(3-cyclopropylphenyl)methylidene]butanal 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-[(3-cyclopropylphenyl)methylidene]butanal?
The IUPAC name of 2-[(3-cyclopropylphenyl)methylidene]butanal (CID 79977528) is 2-[(3-cyclopropylphenyl)methylidene]butanal.
What is the SMILES notation for 2-[(3-cyclopropylphenyl)methylidene]butanal?
The canonical SMILES for 2-[(3-cyclopropylphenyl)methylidene]butanal is CCC(C=O)=Cc1cccc(C2CC2)c1.
What is the InChIKey of 2-[(3-cyclopropylphenyl)methylidene]butanal?
The InChIKey is QEEVRXDUJCRRHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16O/c1-2-11(10-15)8-12-4-3-5-14(9-12)13-6-7-13/h3-5,8-10,13H,2,6-7H2,1H3.
What are the key properties of 2-[(3-cyclopropylphenyl)methylidene]butanal?
2-[(3-cyclopropylphenyl)methylidene]butanal has a molecular weight of 200.28 g/mol, XLogP of 3.56, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-cyclopropylphenyl)methylidene]butanal is sourced from PubChem (CID 79977528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).