2-[4-(4-butylphenyl)butyl]benzaldehyde

C21H26O — CID 19847933

IUPAC2-[4-(4-butylphenyl)butyl]benzaldehyde
SMILESCCCCc1ccc(CCCCc2ccccc2C=O)cc1
InChIInChI=1S/C21H26O/c1-2-3-8-18-13-15-19(16-14-18)9-4-5-10-20-11-6-7-12-21(20)17-22/h6-7,11-17H,2-5,8-10H2,1H3
InChIKeyFGQFSAGCUXICDD-UHFFFAOYSA-N
MW294.44 g/mol
LogP5.41
Rot. Bonds9

About 2-[4-(4-butylphenyl)butyl]benzaldehyde

2-[4-(4-butylphenyl)butyl]benzaldehyde (PubChem CID 19847933) has the molecular formula C21H26O and a molecular weight of 294.44 g/mol. Its IUPAC name is 2-[4-(4-butylphenyl)butyl]benzaldehyde.

Molecular Properties

Compound Name2-[4-(4-butylphenyl)butyl]benzaldehyde
PubChem CID19847933
Molecular FormulaC21H26O
Molecular Weight294.44 g/mol
Exact Mass294.20
IUPAC Name2-[4-(4-butylphenyl)butyl]benzaldehyde
SMILESCCCCc1ccc(CCCCc2ccccc2C=O)cc1
InChIInChI=1S/C21H26O/c1-2-3-8-18-13-15-19(16-14-18)9-4-5-10-20-11-6-7-12-21(20)17-22/h6-7,11-17H,2-5,8-10H2,1H3
InChIKeyFGQFSAGCUXICDD-UHFFFAOYSA-N
XLogP5.41
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500294.44
LogP ≤ 55.41
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'}

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Related Compounds

2-butylbenzaldehyde;1-butyl-2-methylbenzene
CID 88505905
2-butylbenzaldehyde;terephthalaldehyde
CID 174801051
2-[(4-butylphenoxy)methyl]benzaldehyde
CID 87366786
2,4-dipentylbenzaldehyde
CID 19008550
1-butyl-2-ethenylbenzene;1-butyl-4-ethenylbenzene
CID 158873338
3-butyl-2-iodobenzaldehyde
CID 90214471
2-(7-bromoheptyl)benzaldehyde
CID 15617526
2,3-dioctylbenzaldehyde
CID 175319778
(E)-3-(2-pentylphenyl)prop-2-enal
CID 22717371
1,4-bis[(2-octylphenyl)methyl]benzene
CID 22921262
(2-butylphenyl)methanimine
CID 143221510
CID 173140007
CID 173140007

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-butylphenyl)butyl]benzaldehyde?
The IUPAC name of 2-[4-(4-butylphenyl)butyl]benzaldehyde (CID 19847933) is 2-[4-(4-butylphenyl)butyl]benzaldehyde.
What is the SMILES notation for 2-[4-(4-butylphenyl)butyl]benzaldehyde?
The canonical SMILES for 2-[4-(4-butylphenyl)butyl]benzaldehyde is CCCCc1ccc(CCCCc2ccccc2C=O)cc1.
What is the InChIKey of 2-[4-(4-butylphenyl)butyl]benzaldehyde?
The InChIKey is FGQFSAGCUXICDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26O/c1-2-3-8-18-13-15-19(16-14-18)9-4-5-10-20-11-6-7-12-21(20)17-22/h6-7,11-17H,2-5,8-10H2,1H3.
What are the key properties of 2-[4-(4-butylphenyl)butyl]benzaldehyde?
2-[4-(4-butylphenyl)butyl]benzaldehyde has a molecular weight of 294.44 g/mol, XLogP of 5.41, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-butylphenyl)butyl]benzaldehyde is sourced from PubChem (CID 19847933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).