hexadecyl 4-formylbenzoate

C24H38O3 — CID 13404983

IUPAChexadecyl 4-formylbenzoate
SMILESCCCCCCCCCCCCCCCCOC(=O)c1ccc(C=O)cc1
InChIInChI=1S/C24H38O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-20-27-24(26)23-18-16-22(21-25)17-19-23/h16-19,21H,2-15,20H2,1H3
InChIKeyAXQKLUAYWUWSKO-UHFFFAOYSA-N
MW374.57 g/mol
LogP7.14
Rot. Bonds17

About hexadecyl 4-formylbenzoate

hexadecyl 4-formylbenzoate (PubChem CID 13404983) has the molecular formula C24H38O3 and a molecular weight of 374.57 g/mol. Its IUPAC name is hexadecyl 4-formylbenzoate.

Molecular Properties

Compound Namehexadecyl 4-formylbenzoate
PubChem CID13404983
Molecular FormulaC24H38O3
Molecular Weight374.57 g/mol
Exact Mass374.28
IUPAC Namehexadecyl 4-formylbenzoate
SMILESCCCCCCCCCCCCCCCCOC(=O)c1ccc(C=O)cc1
InChIInChI=1S/C24H38O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-20-27-24(26)23-18-16-22(21-25)17-19-23/h16-19,21H,2-15,20H2,1H3
InChIKeyAXQKLUAYWUWSKO-UHFFFAOYSA-N
XLogP7.14
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.57
LogP ≤ 57.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

6-(4-formylbenzoyl)oxyhexyl 4-formylbenzoate
CID 102486247
ditetradecyl benzene-1,4-dicarboxylate
CID 19868359
4-O-dodecyl 1-O-hexyl benzene-1,4-dicarboxylate
CID 91724658
hexyl 4-ethenylbenzoate
CID 12541506
4-hydroxybutyl 4-formylbenzoate
CID 88931744
hexadecyl 4-(4-hexadecoxycarbonylphenyl)benzoate
CID 3498087
1-O-dodecyl 4-O-octadec-9-enyl benzene-1,4-dicarboxylate
CID 54427395
1-O-dodecyl 4-O-[(Z)-octadec-9-enyl] benzene-1,4-dicarboxylate
CID 67832081
pentadecyl 4-hydroxybenzoate;tetradecyl 4-hydroxybenzoate
CID 161210354
tetradecyl 4-aminobenzoate
CID 66970570
triacontyl 4-methylbenzoate
CID 151561667
(4-formylphenyl) 4-octoxybenzoate
CID 4089388

Frequently Asked Questions

What is the IUPAC name of hexadecyl 4-formylbenzoate?
The IUPAC name of hexadecyl 4-formylbenzoate (CID 13404983) is hexadecyl 4-formylbenzoate.
What is the SMILES notation for hexadecyl 4-formylbenzoate?
The canonical SMILES for hexadecyl 4-formylbenzoate is CCCCCCCCCCCCCCCCOC(=O)c1ccc(C=O)cc1.
What is the InChIKey of hexadecyl 4-formylbenzoate?
The InChIKey is AXQKLUAYWUWSKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H38O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-20-27-24(26)23-18-16-22(21-25)17-19-23/h16-19,21H,2-15,20H2,1H3.
What are the key properties of hexadecyl 4-formylbenzoate?
hexadecyl 4-formylbenzoate has a molecular weight of 374.57 g/mol, XLogP of 7.14, 17 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for hexadecyl 4-formylbenzoate is sourced from PubChem (CID 13404983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).