2-decyltetradecyl 4-hydroxybenzoate

C31H54O3 — CID 22356700

IUPAC2-decyltetradecyl 4-hydroxybenzoate
SMILESCCCCCCCCCCCCC(CCCCCCCCCC)COC(=O)c1ccc(O)cc1
InChIInChI=1S/C31H54O3/c1-3-5-7-9-11-13-14-16-18-20-22-28(21-19-17-15-12-10-8-6-4-2)27-34-31(33)29-23-25-30(32)26-24-29/h23-26,28,32H,3-22,27H2,1-2H3
InChIKeyBAIIUQYWIKGYJY-UHFFFAOYSA-N
MW474.77 g/mol
LogP10.01
Rot. Bonds23

About 2-decyltetradecyl 4-hydroxybenzoate

2-decyltetradecyl 4-hydroxybenzoate (PubChem CID 22356700) has the molecular formula C31H54O3 and a molecular weight of 474.77 g/mol. Its IUPAC name is 2-decyltetradecyl 4-hydroxybenzoate.

Molecular Properties

Compound Name2-decyltetradecyl 4-hydroxybenzoate
PubChem CID22356700
Molecular FormulaC31H54O3
Molecular Weight474.77 g/mol
Exact Mass474.41
IUPAC Name2-decyltetradecyl 4-hydroxybenzoate
SMILESCCCCCCCCCCCCC(CCCCCCCCCC)COC(=O)c1ccc(O)cc1
InChIInChI=1S/C31H54O3/c1-3-5-7-9-11-13-14-16-18-20-22-28(21-19-17-15-12-10-8-6-4-2)27-34-31(33)29-23-25-30(32)26-24-29/h23-26,28,32H,3-22,27H2,1-2H3
InChIKeyBAIIUQYWIKGYJY-UHFFFAOYSA-N
XLogP10.01
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds23
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.77
LogP ≤ 510.01
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

2-fluorooctyl 4-hydroxybenzoate
CID 14401550
2-fluoroheptyl 4-hydroxybenzoate
CID 71341169
2-[2-[2-[2-[2-[2-[2-(2-propylheptoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl 4-hydroxybenzoate
CID 156631971
2-(benzoyloxymethyl)heptyl benzoate
CID 66728228
pentadecyl 4-hydroxybenzoate;tetradecyl 4-hydroxybenzoate
CID 161210354
butane;docosyl 4-hydroxybenzoate
CID 175271638
[4-(2-butyloctoxycarbonyl)phenyl]methyl-(1-hydroxyethyl)-dimethylazanium
CID 57162347
2-[2-[2-[2-(2-ethylhexoxy)ethoxy]ethoxy]ethoxy]ethyl 4-hydroxybenzoate
CID 156631959
butyl 4-hydroxy(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-triene-1-carboxylate
CID 117065204
4-(4-hexoxybutoxy)butyl 4-hydroxybenzoate
CID 54410325
2-ethylhexyl 4-fluorobenzoate
CID 579252
bis(2-ethylhexyl) benzene-1,4-dicarboxylate;2-methylpropan-1-ol
CID 157421675

Frequently Asked Questions

What is the IUPAC name of 2-decyltetradecyl 4-hydroxybenzoate?
The IUPAC name of 2-decyltetradecyl 4-hydroxybenzoate (CID 22356700) is 2-decyltetradecyl 4-hydroxybenzoate.
What is the SMILES notation for 2-decyltetradecyl 4-hydroxybenzoate?
The canonical SMILES for 2-decyltetradecyl 4-hydroxybenzoate is CCCCCCCCCCCCC(CCCCCCCCCC)COC(=O)c1ccc(O)cc1.
What is the InChIKey of 2-decyltetradecyl 4-hydroxybenzoate?
The InChIKey is BAIIUQYWIKGYJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H54O3/c1-3-5-7-9-11-13-14-16-18-20-22-28(21-19-17-15-12-10-8-6-4-2)27-34-31(33)29-23-25-30(32)26-24-29/h23-26,28,32H,3-22,27H2,1-2H3.
What are the key properties of 2-decyltetradecyl 4-hydroxybenzoate?
2-decyltetradecyl 4-hydroxybenzoate has a molecular weight of 474.77 g/mol, XLogP of 10.01, 23 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-decyltetradecyl 4-hydroxybenzoate is sourced from PubChem (CID 22356700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).