4-dodecan-3-ylbenzaldehyde

C19H30O — CID 57123935

IUPAC4-dodecan-3-ylbenzaldehyde
SMILESCCCCCCCCCC(CC)c1ccc(C=O)cc1
InChIInChI=1S/C19H30O/c1-3-5-6-7-8-9-10-11-18(4-2)19-14-12-17(16-20)13-15-19/h12-16,18H,3-11H2,1-2H3
InChIKeyDFRVIIFPGLFKPN-UHFFFAOYSA-N
MW274.45 g/mol
LogP6.13
Rot. Bonds11

About 4-dodecan-3-ylbenzaldehyde

4-dodecan-3-ylbenzaldehyde (PubChem CID 57123935) has the molecular formula C19H30O and a molecular weight of 274.45 g/mol. Its IUPAC name is 4-dodecan-3-ylbenzaldehyde.

Molecular Properties

Compound Name4-dodecan-3-ylbenzaldehyde
PubChem CID57123935
Molecular FormulaC19H30O
Molecular Weight274.45 g/mol
Exact Mass274.23
IUPAC Name4-dodecan-3-ylbenzaldehyde
SMILESCCCCCCCCCC(CC)c1ccc(C=O)cc1
InChIInChI=1S/C19H30O/c1-3-5-6-7-8-9-10-11-18(4-2)19-14-12-17(16-20)13-15-19/h12-16,18H,3-11H2,1-2H3
InChIKeyDFRVIIFPGLFKPN-UHFFFAOYSA-N
XLogP6.13
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds11
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500274.45
LogP ≤ 56.13
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

4-hexan-3-ylbenzaldehyde
CID 142249319
4-dodec-1-en-5-ylbenzaldehyde
CID 142767479
4-(1-hydroxyhexyl)benzaldehyde
CID 22246899
4-dodec-1-en-3-ylbenzaldehyde
CID 142770295
4-dodecan-3-ylphenol
CID 12820022
2-(4-formylphenyl)octanoic acid
CID 141188733
octan-3-ylbenzene
CID 519547
sodium 4-nonadecan-3-ylbenzenesulfonate
CID 164851691
sodium 4-tetradecan-3-ylbenzenesulfonate
CID 138394823
sodium 4-undecan-3-ylbenzenesulfonate
CID 23707964
4-heptan-4-ylbenzaldehyde;heptan-4-ylbenzene
CID 157461357
4-(hexyliminomethyl)benzaldehyde
CID 87557780

Frequently Asked Questions

What is the IUPAC name of 4-dodecan-3-ylbenzaldehyde?
The IUPAC name of 4-dodecan-3-ylbenzaldehyde (CID 57123935) is 4-dodecan-3-ylbenzaldehyde.
What is the SMILES notation for 4-dodecan-3-ylbenzaldehyde?
The canonical SMILES for 4-dodecan-3-ylbenzaldehyde is CCCCCCCCCC(CC)c1ccc(C=O)cc1.
What is the InChIKey of 4-dodecan-3-ylbenzaldehyde?
The InChIKey is DFRVIIFPGLFKPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30O/c1-3-5-6-7-8-9-10-11-18(4-2)19-14-12-17(16-20)13-15-19/h12-16,18H,3-11H2,1-2H3.
What are the key properties of 4-dodecan-3-ylbenzaldehyde?
4-dodecan-3-ylbenzaldehyde has a molecular weight of 274.45 g/mol, XLogP of 6.13, 11 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-dodecan-3-ylbenzaldehyde is sourced from PubChem (CID 57123935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).