3-(4-methylpentyl)benzaldehyde

C13H18O — CID 139685907

IUPAC3-(4-methylpentyl)benzaldehyde
SMILESCC(C)CCCc1cccc(C=O)c1
InChIInChI=1S/C13H18O/c1-11(2)5-3-6-12-7-4-8-13(9-12)10-14/h4,7-11H,3,5-6H2,1-2H3
InChIKeyVDWFOXVPGRIXQJ-UHFFFAOYSA-N
MW190.29 g/mol
LogP3.48
Rot. Bonds5

About 3-(4-methylpentyl)benzaldehyde

3-(4-methylpentyl)benzaldehyde (PubChem CID 139685907) has the molecular formula C13H18O and a molecular weight of 190.29 g/mol. Its IUPAC name is 3-(4-methylpentyl)benzaldehyde.

Molecular Properties

Compound Name3-(4-methylpentyl)benzaldehyde
PubChem CID139685907
Molecular FormulaC13H18O
Molecular Weight190.29 g/mol
Exact Mass190.14
IUPAC Name3-(4-methylpentyl)benzaldehyde
SMILESCC(C)CCCc1cccc(C=O)c1
InChIInChI=1S/C13H18O/c1-11(2)5-3-6-12-7-4-8-13(9-12)10-14/h4,7-11H,3,5-6H2,1-2H3
InChIKeyVDWFOXVPGRIXQJ-UHFFFAOYSA-N
XLogP3.48
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.29
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 3-(4-methylpentyl)benzaldehyde 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-(3-ethylhexyl)benzaldehyde;N-methylpropan-2-amine
CID 143277794
4-(7-methyloctyl)benzaldehyde
CID 173431651
1-(4-methylpentyl)-3-phenylbenzene
CID 19790542
3-(methylaminomethyl)benzaldehyde
CID 20724862
3-(3-oxobutyl)benzaldehyde
CID 11137650
2-amino-4-(3-formylphenyl)butanoic acid
CID 118608231
3-(2-oxoethyl)benzaldehyde
CID 54321672
3-(3-formylphenyl)-2-methylpropanenitrile
CID 58949905
1-chloro-3-(7-methyloctyl)benzene
CID 168947295
1,3-bis(3-methylbutyl)benzene;ethane
CID 159024866
3-(ethylaminomethyl)benzaldehyde
CID 90105279
3-[2-(4-methylpiperazin-1-yl)ethyl]benzaldehyde
CID 153054255

Frequently Asked Questions

What is the IUPAC name of 3-(4-methylpentyl)benzaldehyde?
The IUPAC name of 3-(4-methylpentyl)benzaldehyde (CID 139685907) is 3-(4-methylpentyl)benzaldehyde.
What is the SMILES notation for 3-(4-methylpentyl)benzaldehyde?
The canonical SMILES for 3-(4-methylpentyl)benzaldehyde is CC(C)CCCc1cccc(C=O)c1.
What is the InChIKey of 3-(4-methylpentyl)benzaldehyde?
The InChIKey is VDWFOXVPGRIXQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O/c1-11(2)5-3-6-12-7-4-8-13(9-12)10-14/h4,7-11H,3,5-6H2,1-2H3.
What are the key properties of 3-(4-methylpentyl)benzaldehyde?
3-(4-methylpentyl)benzaldehyde has a molecular weight of 190.29 g/mol, XLogP of 3.48, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methylpentyl)benzaldehyde is sourced from PubChem (CID 139685907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).