3-[4-(1-methylcyclopropyl)phenyl]propanal

C13H16O — CID 168907781

IUPAC3-[4-(1-methylcyclopropyl)phenyl]propanal
SMILESCC1(c2ccc(CCC=O)cc2)CC1
InChIInChI=1S/C13H16O/c1-13(8-9-13)12-6-4-11(5-7-12)3-2-10-14/h4-7,10H,2-3,8-9H2,1H3
InChIKeyWNAGTAOBEJLUBU-UHFFFAOYSA-N
MW188.27 g/mol
LogP2.87
Rot. Bonds4

About 3-[4-(1-methylcyclopropyl)phenyl]propanal

3-[4-(1-methylcyclopropyl)phenyl]propanal (PubChem CID 168907781) has the molecular formula C13H16O and a molecular weight of 188.27 g/mol. Its IUPAC name is 3-[4-(1-methylcyclopropyl)phenyl]propanal.

Molecular Properties

Compound Name3-[4-(1-methylcyclopropyl)phenyl]propanal
PubChem CID168907781
Molecular FormulaC13H16O
Molecular Weight188.27 g/mol
Exact Mass188.12
IUPAC Name3-[4-(1-methylcyclopropyl)phenyl]propanal
SMILESCC1(c2ccc(CCC=O)cc2)CC1
InChIInChI=1S/C13H16O/c1-13(8-9-13)12-6-4-11(5-7-12)3-2-10-14/h4-7,10H,2-3,8-9H2,1H3
InChIKeyWNAGTAOBEJLUBU-UHFFFAOYSA-N
XLogP2.87
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.27
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 3-[4-(1-methylcyclopropyl)phenyl]propanal with MolForge

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

Launch Full Analysis

Related Compounds

3-[4-(4-methylphenyl)phenyl]propanal
CID 145376842
3-(4-tert-butylphenyl)propanal
CID 87303470
3-(4-chlorophenyl)propanal;ethane
CID 142069464
3-[4-(3,3-dimethylcyclohexyl)phenyl]propanal
CID 117363267
4-(3-oxopropyl)benzaldehyde
CID 12927813
3-(4-methyl-4-phenylcycloheptyl)propanal
CID 91296758
3-(4-chlorophenyl)propanal;dihydrochloride
CID 141114380
3-(4-acetylphenyl)propanal
CID 11030349
3-(4-pentan-3-ylphenyl)propanal
CID 117292920
tert-butyl 2-[4-(1-methylcyclopropyl)phenyl]acetate
CID 118560274
4-(4-ethylphenyl)-4-methyloxane
CID 130287454
1-[4-(1-methylcyclopropyl)phenyl]cyclopropan-1-amine
CID 118201166

Frequently Asked Questions

What is the IUPAC name of 3-[4-(1-methylcyclopropyl)phenyl]propanal?
The IUPAC name of 3-[4-(1-methylcyclopropyl)phenyl]propanal (CID 168907781) is 3-[4-(1-methylcyclopropyl)phenyl]propanal.
What is the SMILES notation for 3-[4-(1-methylcyclopropyl)phenyl]propanal?
The canonical SMILES for 3-[4-(1-methylcyclopropyl)phenyl]propanal is CC1(c2ccc(CCC=O)cc2)CC1.
What is the InChIKey of 3-[4-(1-methylcyclopropyl)phenyl]propanal?
The InChIKey is WNAGTAOBEJLUBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O/c1-13(8-9-13)12-6-4-11(5-7-12)3-2-10-14/h4-7,10H,2-3,8-9H2,1H3.
What are the key properties of 3-[4-(1-methylcyclopropyl)phenyl]propanal?
3-[4-(1-methylcyclopropyl)phenyl]propanal has a molecular weight of 188.27 g/mol, XLogP of 2.87, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(1-methylcyclopropyl)phenyl]propanal is sourced from PubChem (CID 168907781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).