2-butylbenzaldehyde;1-butyl-2-methylbenzene

C22H30O — CID 88505905

IUPAC2-butylbenzaldehyde;1-butyl-2-methylbenzene
SMILESCCCCc1ccccc1C.CCCCc1ccccc1C=O
InChIInChI=1S/C11H14O.C11H16/c1-2-3-6-10-7-4-5-8-11(10)9-12;1-3-4-8-11-9-6-5-7-10(11)2/h4-5,7-9H,2-3,6H2,1H3;5-7,9H,3-4,8H2,1-2H3
InChIKeyNTQXNSYRQLIXIJ-UHFFFAOYSA-N
MW310.48 g/mol
LogP6.18
Rot. Bonds7

About 2-butylbenzaldehyde;1-butyl-2-methylbenzene

2-butylbenzaldehyde;1-butyl-2-methylbenzene (PubChem CID 88505905) has the molecular formula C22H30O and a molecular weight of 310.48 g/mol. Its IUPAC name is 2-butylbenzaldehyde;1-butyl-2-methylbenzene.

Molecular Properties

Compound Name2-butylbenzaldehyde;1-butyl-2-methylbenzene
PubChem CID88505905
Molecular FormulaC22H30O
Molecular Weight310.48 g/mol
Exact Mass310.23
IUPAC Name2-butylbenzaldehyde;1-butyl-2-methylbenzene
SMILESCCCCc1ccccc1C.CCCCc1ccccc1C=O
InChIInChI=1S/C11H14O.C11H16/c1-2-3-6-10-7-4-5-8-11(10)9-12;1-3-4-8-11-9-6-5-7-10(11)2/h4-5,7-9H,2-3,6H2,1H3;5-7,9H,3-4,8H2,1-2H3
InChIKeyNTQXNSYRQLIXIJ-UHFFFAOYSA-N
XLogP6.18
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500310.48
LogP ≤ 56.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-butylbenzaldehyde;terephthalaldehyde
CID 174801051
2-[4-(4-butylphenyl)butyl]benzaldehyde
CID 19847933
1-butyl-2-methylbenzene;pentanal
CID 175490673
1-methyl-2-pentylbenzene
CID 524553
1-butyl-2-methylbenzene;ethane;propane
CID 142102479
3-butyl-2-iodobenzaldehyde
CID 90214471
2,3-dioctylbenzaldehyde
CID 175319778
sodium;1-heptadecyl-2-methylbenzene;hydride
CID 173344564
(2-butylphenyl)methanimine
CID 143221510
1-methyl-2-[18-(2-methylphenyl)octadecyl]benzene
CID 22919877
2-(7-bromoheptyl)benzaldehyde
CID 15617526
3-(2-methylphenyl)propanal
CID 15191870

Frequently Asked Questions

What is the IUPAC name of 2-butylbenzaldehyde;1-butyl-2-methylbenzene?
The IUPAC name of 2-butylbenzaldehyde;1-butyl-2-methylbenzene (CID 88505905) is 2-butylbenzaldehyde;1-butyl-2-methylbenzene.
What is the SMILES notation for 2-butylbenzaldehyde;1-butyl-2-methylbenzene?
The canonical SMILES for 2-butylbenzaldehyde;1-butyl-2-methylbenzene is CCCCc1ccccc1C.CCCCc1ccccc1C=O.
What is the InChIKey of 2-butylbenzaldehyde;1-butyl-2-methylbenzene?
The InChIKey is NTQXNSYRQLIXIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O.C11H16/c1-2-3-6-10-7-4-5-8-11(10)9-12;1-3-4-8-11-9-6-5-7-10(11)2/h4-5,7-9H,2-3,6H2,1H3;5-7,9H,3-4,8H2,1-2H3.
What are the key properties of 2-butylbenzaldehyde;1-butyl-2-methylbenzene?
2-butylbenzaldehyde;1-butyl-2-methylbenzene has a molecular weight of 310.48 g/mol, XLogP of 6.18, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butylbenzaldehyde;1-butyl-2-methylbenzene is sourced from PubChem (CID 88505905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).