hexadecyl 4-(4-hexadecoxycarbonylphenyl)benzoate

C46H74O4 — CID 3498087

IUPAChexadecyl 4-(4-hexadecoxycarbonylphenyl)benzoate
SMILESCCCCCCCCCCCCCCCCOC(=O)c1ccc(-c2ccc(C(=O)OCCCCCCCCCCCCCCCC)cc2)cc1
InChIInChI=1S/C46H74O4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-39-49-45(47)43-35-31-41(32-36-43)42-33-37-44(38-34-42)46(48)50-40-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h31-38H,3-30,39-40H2,1-2H3
InChIKeyWUDKOIAFGOAZTJ-UHFFFAOYSA-N
MW691.09 g/mol
LogP14.63
Rot. Bonds33

About hexadecyl 4-(4-hexadecoxycarbonylphenyl)benzoate

hexadecyl 4-(4-hexadecoxycarbonylphenyl)benzoate (PubChem CID 3498087) has the molecular formula C46H74O4 and a molecular weight of 691.09 g/mol. Its IUPAC name is hexadecyl 4-(4-hexadecoxycarbonylphenyl)benzoate.

Molecular Properties

Compound Namehexadecyl 4-(4-hexadecoxycarbonylphenyl)benzoate
PubChem CID3498087
Molecular FormulaC46H74O4
Molecular Weight691.09 g/mol
Exact Mass690.56
IUPAC Namehexadecyl 4-(4-hexadecoxycarbonylphenyl)benzoate
SMILESCCCCCCCCCCCCCCCCOC(=O)c1ccc(-c2ccc(C(=O)OCCCCCCCCCCCCCCCC)cc2)cc1
InChIInChI=1S/C46H74O4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-39-49-45(47)43-35-31-41(32-36-43)42-33-37-44(38-34-42)46(48)50-40-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h31-38H,3-30,39-40H2,1-2H3
InChIKeyWUDKOIAFGOAZTJ-UHFFFAOYSA-N
XLogP14.63
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds33
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500691.09
LogP ≤ 514.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ditetradecyl benzene-1,4-dicarboxylate
CID 19868359
4-O-dodecyl 1-O-hexyl benzene-1,4-dicarboxylate
CID 91724658
dodecyl 4-(4-iodophenyl)benzoate
CID 121325045
dodecyl 4-(4-bromophenyl)benzoate
CID 121325063
triacontyl 4-methylbenzoate
CID 151561667
hexyl 4-(4-heptylphenyl)benzoate
CID 70501068
pentyl 4-(4-butylphenyl)benzoate
CID 70501993
dodecyl 4-[4-(1-hydroxyethyl)phenyl]benzoate
CID 14549128
pentadecyl 4-hydroxybenzoate;tetradecyl 4-hydroxybenzoate
CID 161210354
tetradecyl 4-aminobenzoate
CID 66970570
hexadecyl 4-iodobenzoate
CID 68623259
octadecyl 4-bromobenzoate
CID 543643

Frequently Asked Questions

What is the IUPAC name of hexadecyl 4-(4-hexadecoxycarbonylphenyl)benzoate?
The IUPAC name of hexadecyl 4-(4-hexadecoxycarbonylphenyl)benzoate (CID 3498087) is hexadecyl 4-(4-hexadecoxycarbonylphenyl)benzoate.
What is the SMILES notation for hexadecyl 4-(4-hexadecoxycarbonylphenyl)benzoate?
The canonical SMILES for hexadecyl 4-(4-hexadecoxycarbonylphenyl)benzoate is CCCCCCCCCCCCCCCCOC(=O)c1ccc(-c2ccc(C(=O)OCCCCCCCCCCCCCCCC)cc2)cc1.
What is the InChIKey of hexadecyl 4-(4-hexadecoxycarbonylphenyl)benzoate?
The InChIKey is WUDKOIAFGOAZTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H74O4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-39-49-45(47)43-35-31-41(32-36-43)42-33-37-44(38-34-42)46(48)50-40-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h31-38H,3-30,39-40H2,1-2H3.
What are the key properties of hexadecyl 4-(4-hexadecoxycarbonylphenyl)benzoate?
hexadecyl 4-(4-hexadecoxycarbonylphenyl)benzoate has a molecular weight of 691.09 g/mol, XLogP of 14.63, 33 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for hexadecyl 4-(4-hexadecoxycarbonylphenyl)benzoate is sourced from PubChem (CID 3498087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).