3-(3-heptan-3-ylphenyl)propanal

C16H24O — CID 155690788

IUPAC3-(3-heptan-3-ylphenyl)propanal
SMILESCCCCC(CC)c1cccc(CCC=O)c1
InChIInChI=1S/C16H24O/c1-3-5-10-15(4-2)16-11-6-8-14(13-16)9-7-12-17/h6,8,11-13,15H,3-5,7,9-10H2,1-2H3
InChIKeyLUOUUUOERYHIFR-UHFFFAOYSA-N
MW232.37 g/mol
LogP4.50
Rot. Bonds8

About 3-(3-heptan-3-ylphenyl)propanal

3-(3-heptan-3-ylphenyl)propanal (PubChem CID 155690788) has the molecular formula C16H24O and a molecular weight of 232.37 g/mol. Its IUPAC name is 3-(3-heptan-3-ylphenyl)propanal.

Molecular Properties

Compound Name3-(3-heptan-3-ylphenyl)propanal
PubChem CID155690788
Molecular FormulaC16H24O
Molecular Weight232.37 g/mol
Exact Mass232.18
IUPAC Name3-(3-heptan-3-ylphenyl)propanal
SMILESCCCCC(CC)c1cccc(CCC=O)c1
InChIInChI=1S/C16H24O/c1-3-5-10-15(4-2)16-11-6-8-14(13-16)9-7-12-17/h6,8,11-13,15H,3-5,7,9-10H2,1-2H3
InChIKeyLUOUUUOERYHIFR-UHFFFAOYSA-N
XLogP4.50
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.37
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 3-(3-heptan-3-ylphenyl)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

5-phenylheptanal
CID 22053894
(3-octan-4-ylphenyl)methanamine
CID 142098371
heptan-3-ylbenzene;methane
CID 159006232
1-heptan-3-yl-3-(trifluoromethyl)benzene
CID 132500569
3-(4-pentan-3-ylphenyl)propanal
CID 117292920
3-phenylheptanal
CID 10954355
5-(4-methylphenyl)heptanal
CID 3023975
2-(3-propylphenyl)propanal
CID 105436614
octan-3-ylbenzene
CID 519547
methyl 6-(3-octan-4-ylphenyl)hexanoate
CID 143689376
5-(3,5-difluorophenyl)heptanal
CID 174797342
1-(3-butylphenyl)butan-1-ol
CID 158563510

Frequently Asked Questions

What is the IUPAC name of 3-(3-heptan-3-ylphenyl)propanal?
The IUPAC name of 3-(3-heptan-3-ylphenyl)propanal (CID 155690788) is 3-(3-heptan-3-ylphenyl)propanal.
What is the SMILES notation for 3-(3-heptan-3-ylphenyl)propanal?
The canonical SMILES for 3-(3-heptan-3-ylphenyl)propanal is CCCCC(CC)c1cccc(CCC=O)c1.
What is the InChIKey of 3-(3-heptan-3-ylphenyl)propanal?
The InChIKey is LUOUUUOERYHIFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24O/c1-3-5-10-15(4-2)16-11-6-8-14(13-16)9-7-12-17/h6,8,11-13,15H,3-5,7,9-10H2,1-2H3.
What are the key properties of 3-(3-heptan-3-ylphenyl)propanal?
3-(3-heptan-3-ylphenyl)propanal has a molecular weight of 232.37 g/mol, XLogP of 4.50, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-heptan-3-ylphenyl)propanal is sourced from PubChem (CID 155690788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).