1-butyl-2-methylbenzene;pentanal

C16H26O — CID 175490673

IUPAC1-butyl-2-methylbenzene;pentanal
SMILESCCCCC=O.CCCCc1ccccc1C
InChIInChI=1S/C11H16.C5H10O/c1-3-4-8-11-9-6-5-7-10(11)2;1-2-3-4-5-6/h5-7,9H,3-4,8H2,1-2H3;5H,2-4H2,1H3
InChIKeyDWZYLIMOEXZPSZ-UHFFFAOYSA-N
MW234.38 g/mol
LogP4.71
Rot. Bonds6

About 1-butyl-2-methylbenzene;pentanal

1-butyl-2-methylbenzene;pentanal (PubChem CID 175490673) has the molecular formula C16H26O and a molecular weight of 234.38 g/mol. Its IUPAC name is 1-butyl-2-methylbenzene;pentanal.

Molecular Properties

Compound Name1-butyl-2-methylbenzene;pentanal
PubChem CID175490673
Molecular FormulaC16H26O
Molecular Weight234.38 g/mol
Exact Mass234.20
IUPAC Name1-butyl-2-methylbenzene;pentanal
SMILESCCCCC=O.CCCCc1ccccc1C
InChIInChI=1S/C11H16.C5H10O/c1-3-4-8-11-9-6-5-7-10(11)2;1-2-3-4-5-6/h5-7,9H,3-4,8H2,1-2H3;5H,2-4H2,1H3
InChIKeyDWZYLIMOEXZPSZ-UHFFFAOYSA-N
XLogP4.71
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.38
LogP ≤ 54.71
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 1-butyl-2-methylbenzene;pentanal 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-(2-methylphenyl)propanal
CID 15191870
3-(2-butylphenyl)propanal;propanal
CID 175603438
2-butylbenzaldehyde;1-butyl-2-methylbenzene
CID 88505905
1-methyl-2-pentylbenzene
CID 524553
1-butyl-2-methylbenzene;ethane;propane
CID 142102479
sodium;1-heptadecyl-2-methylbenzene;hydride
CID 173344564
1-methyl-2-[18-(2-methylphenyl)octadecyl]benzene
CID 22919877
1-methyl-2-nonylbenzene;2H-triazole
CID 174954534
CID 159940559
CID 159940559
tetrakis(hexane);tris(1,2-xylene)
CID 173431292
4-[1-[(2-methylphenyl)methyl]indol-3-yl]butanal
CID 154688020
1-methyl-2-oct-7-enylbenzene
CID 18786509

Frequently Asked Questions

What is the IUPAC name of 1-butyl-2-methylbenzene;pentanal?
The IUPAC name of 1-butyl-2-methylbenzene;pentanal (CID 175490673) is 1-butyl-2-methylbenzene;pentanal.
What is the SMILES notation for 1-butyl-2-methylbenzene;pentanal?
The canonical SMILES for 1-butyl-2-methylbenzene;pentanal is CCCCC=O.CCCCc1ccccc1C.
What is the InChIKey of 1-butyl-2-methylbenzene;pentanal?
The InChIKey is DWZYLIMOEXZPSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16.C5H10O/c1-3-4-8-11-9-6-5-7-10(11)2;1-2-3-4-5-6/h5-7,9H,3-4,8H2,1-2H3;5H,2-4H2,1H3.
What are the key properties of 1-butyl-2-methylbenzene;pentanal?
1-butyl-2-methylbenzene;pentanal has a molecular weight of 234.38 g/mol, XLogP of 4.71, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-2-methylbenzene;pentanal is sourced from PubChem (CID 175490673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).