hexadecyl 4-butylbenzoate

C27H46O2 — CID 530539

IUPAChexadecyl 4-butylbenzoate
SMILESCCCCCCCCCCCCCCCCOC(=O)c1ccc(CCCC)cc1
InChIInChI=1S/C27H46O2/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-24-29-27(28)26-22-20-25(21-23-26)19-6-4-2/h20-23H,3-19,24H2,1-2H3
InChIKeyULDIUVIOHZHOGE-UHFFFAOYSA-N
MW402.66 g/mol
LogP8.67
Rot. Bonds19

About hexadecyl 4-butylbenzoate

hexadecyl 4-butylbenzoate (PubChem CID 530539) has the molecular formula C27H46O2 and a molecular weight of 402.66 g/mol. Its IUPAC name is hexadecyl 4-butylbenzoate.

Molecular Properties

Compound Namehexadecyl 4-butylbenzoate
PubChem CID530539
Molecular FormulaC27H46O2
Molecular Weight402.66 g/mol
Exact Mass402.35
IUPAC Namehexadecyl 4-butylbenzoate
SMILESCCCCCCCCCCCCCCCCOC(=O)c1ccc(CCCC)cc1
InChIInChI=1S/C27H46O2/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-24-29-27(28)26-22-20-25(21-23-26)19-6-4-2/h20-23H,3-19,24H2,1-2H3
InChIKeyULDIUVIOHZHOGE-UHFFFAOYSA-N
XLogP8.67
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds19
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.66
LogP ≤ 58.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

heptyl 4-butylbenzoate
CID 530533
octyl 4-butylbenzoate
CID 518663
pentyl 4-(4-butylphenyl)benzoate
CID 70501993
hexyl 4-(4-heptylphenyl)benzoate
CID 70501068
2-hexoxyethyl 4-butylbenzoate
CID 140608518
2-octoxyethyl 4-butylbenzoate
CID 140608616
4-O-dodecyl 1-O-hexyl benzene-1,4-dicarboxylate
CID 91724658
ditetradecyl benzene-1,4-dicarboxylate
CID 19868359
ethyl 4-octylbenzoate
CID 19591720
hexadecyl 4-(4-hexadecoxycarbonylphenyl)benzoate
CID 3498087
tetradecyl 4-aminobenzoate
CID 66970570
pentadecyl 4-hydroxybenzoate;tetradecyl 4-hydroxybenzoate
CID 161210354

Frequently Asked Questions

What is the IUPAC name of hexadecyl 4-butylbenzoate?
The IUPAC name of hexadecyl 4-butylbenzoate (CID 530539) is hexadecyl 4-butylbenzoate.
What is the SMILES notation for hexadecyl 4-butylbenzoate?
The canonical SMILES for hexadecyl 4-butylbenzoate is CCCCCCCCCCCCCCCCOC(=O)c1ccc(CCCC)cc1.
What is the InChIKey of hexadecyl 4-butylbenzoate?
The InChIKey is ULDIUVIOHZHOGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H46O2/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-24-29-27(28)26-22-20-25(21-23-26)19-6-4-2/h20-23H,3-19,24H2,1-2H3.
What are the key properties of hexadecyl 4-butylbenzoate?
hexadecyl 4-butylbenzoate has a molecular weight of 402.66 g/mol, XLogP of 8.67, 19 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for hexadecyl 4-butylbenzoate is sourced from PubChem (CID 530539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).