hexadecyl 3,5-dibutyl-4-hydroxybenzoate

C31H54O3 — CID 70821873

IUPAChexadecyl 3,5-dibutyl-4-hydroxybenzoate
SMILESCCCCCCCCCCCCCCCCOC(=O)c1cc(CCCC)c(O)c(CCCC)c1
InChIInChI=1S/C31H54O3/c1-4-7-10-11-12-13-14-15-16-17-18-19-20-21-24-34-31(33)29-25-27(22-8-5-2)30(32)28(26-29)23-9-6-3/h25-26,32H,4-24H2,1-3H3
InChIKeyUXHNKWUXBDWNOJ-UHFFFAOYSA-N
MW474.77 g/mol
LogP9.72
Rot. Bonds22

About hexadecyl 3,5-dibutyl-4-hydroxybenzoate

hexadecyl 3,5-dibutyl-4-hydroxybenzoate (PubChem CID 70821873) has the molecular formula C31H54O3 and a molecular weight of 474.77 g/mol. Its IUPAC name is hexadecyl 3,5-dibutyl-4-hydroxybenzoate.

Molecular Properties

Compound Namehexadecyl 3,5-dibutyl-4-hydroxybenzoate
PubChem CID70821873
Molecular FormulaC31H54O3
Molecular Weight474.77 g/mol
Exact Mass474.41
IUPAC Namehexadecyl 3,5-dibutyl-4-hydroxybenzoate
SMILESCCCCCCCCCCCCCCCCOC(=O)c1cc(CCCC)c(O)c(CCCC)c1
InChIInChI=1S/C31H54O3/c1-4-7-10-11-12-13-14-15-16-17-18-19-20-21-24-34-31(33)29-25-27(22-8-5-2)30(32)28(26-29)23-9-6-3/h25-26,32H,4-24H2,1-3H3
InChIKeyUXHNKWUXBDWNOJ-UHFFFAOYSA-N
XLogP9.72
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds22
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.77
LogP ≤ 59.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

triheptyl benzene-1,3,5-tricarboxylate
CID 139819124
trihexadecyl benzene-1,3,5-tricarboxylate
CID 130473305
nonacosyl 3,4,5-trihydroxybenzoate
CID 155658410
octadecyl 3-(3,5-dibutyl-4-hydroxyphenyl)propanoate
CID 22015149
dodecan-1-ol;dodecyl 3,4,5-trihydroxybenzoate
CID 142060998
decyl 3,5-diaminobenzoate
CID 22501528
ditetradecyl benzene-1,4-dicarboxylate
CID 19868359
4-O-dodecyl 1-O-hexyl benzene-1,4-dicarboxylate
CID 91724658
pentyl 4-hydroxy-2,3,5-tripentylbenzoate
CID 175448275
hexadecyl 4-butylbenzoate
CID 530539
heptyl 4-butylbenzoate
CID 530533
octyl 4-butylbenzoate
CID 518663

Frequently Asked Questions

What is the IUPAC name of hexadecyl 3,5-dibutyl-4-hydroxybenzoate?
The IUPAC name of hexadecyl 3,5-dibutyl-4-hydroxybenzoate (CID 70821873) is hexadecyl 3,5-dibutyl-4-hydroxybenzoate.
What is the SMILES notation for hexadecyl 3,5-dibutyl-4-hydroxybenzoate?
The canonical SMILES for hexadecyl 3,5-dibutyl-4-hydroxybenzoate is CCCCCCCCCCCCCCCCOC(=O)c1cc(CCCC)c(O)c(CCCC)c1.
What is the InChIKey of hexadecyl 3,5-dibutyl-4-hydroxybenzoate?
The InChIKey is UXHNKWUXBDWNOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H54O3/c1-4-7-10-11-12-13-14-15-16-17-18-19-20-21-24-34-31(33)29-25-27(22-8-5-2)30(32)28(26-29)23-9-6-3/h25-26,32H,4-24H2,1-3H3.
What are the key properties of hexadecyl 3,5-dibutyl-4-hydroxybenzoate?
hexadecyl 3,5-dibutyl-4-hydroxybenzoate has a molecular weight of 474.77 g/mol, XLogP of 9.72, 22 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for hexadecyl 3,5-dibutyl-4-hydroxybenzoate is sourced from PubChem (CID 70821873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).