5-(4-methylphenyl)heptanal

C14H20O — CID 3023975

IUPAC5-(4-methylphenyl)heptanal
SMILESCCC(CCCC=O)c1ccc(C)cc1
InChIInChI=1S/C14H20O/c1-3-13(6-4-5-11-15)14-9-7-12(2)8-10-14/h7-11,13H,3-6H2,1-2H3
InChIKeyZLJBIAXKACXRHZ-UHFFFAOYSA-N
MW204.31 g/mol
LogP3.86
Rot. Bonds6

About 5-(4-methylphenyl)heptanal

5-(4-methylphenyl)heptanal (PubChem CID 3023975) has the molecular formula C14H20O and a molecular weight of 204.31 g/mol. Its IUPAC name is 5-(4-methylphenyl)heptanal.

Molecular Properties

Compound Name5-(4-methylphenyl)heptanal
PubChem CID3023975
Molecular FormulaC14H20O
Molecular Weight204.31 g/mol
Exact Mass204.15
IUPAC Name5-(4-methylphenyl)heptanal
SMILESCCC(CCCC=O)c1ccc(C)cc1
InChIInChI=1S/C14H20O/c1-3-13(6-4-5-11-15)14-9-7-12(2)8-10-14/h7-11,13H,3-6H2,1-2H3
InChIKeyZLJBIAXKACXRHZ-UHFFFAOYSA-N
XLogP3.86
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.31
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 5-(4-methylphenyl)heptanal 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
4-(4-methylphenyl)hexan-1-amine
CID 83930823
5-(3,5-difluorophenyl)heptanal
CID 174797342
4-(4-aminophenyl)hexanal
CID 54258952
3-(4-pentan-3-ylphenyl)propanal
CID 117292920
1-methyl-4-undecan-6-ylbenzene
CID 54207407
ethene;hexanal;1,4-xylene
CID 145294494
4-dodecan-3-ylbenzaldehyde
CID 57123935
3-(3-heptan-3-ylphenyl)propanal
CID 155690788
4-(4-methylphenyl)butanal
CID 12719282
4-hexan-3-ylbenzaldehyde
CID 142249319
1-(1-chlorohexan-2-yl)-4-methylbenzene
CID 79436846

Frequently Asked Questions

What is the IUPAC name of 5-(4-methylphenyl)heptanal?
The IUPAC name of 5-(4-methylphenyl)heptanal (CID 3023975) is 5-(4-methylphenyl)heptanal.
What is the SMILES notation for 5-(4-methylphenyl)heptanal?
The canonical SMILES for 5-(4-methylphenyl)heptanal is CCC(CCCC=O)c1ccc(C)cc1.
What is the InChIKey of 5-(4-methylphenyl)heptanal?
The InChIKey is ZLJBIAXKACXRHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O/c1-3-13(6-4-5-11-15)14-9-7-12(2)8-10-14/h7-11,13H,3-6H2,1-2H3.
What are the key properties of 5-(4-methylphenyl)heptanal?
5-(4-methylphenyl)heptanal has a molecular weight of 204.31 g/mol, XLogP of 3.86, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-methylphenyl)heptanal is sourced from PubChem (CID 3023975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).