3,5-ditert-butylhexadecyl 4-hydroxybenzoate

C31H54O3 — CID 57236154

IUPAC3,5-ditert-butylhexadecyl 4-hydroxybenzoate
SMILESCCCCCCCCCCCC(CC(CCOC(=O)c1ccc(O)cc1)C(C)(C)C)C(C)(C)C
InChIInChI=1S/C31H54O3/c1-8-9-10-11-12-13-14-15-16-17-26(30(2,3)4)24-27(31(5,6)7)22-23-34-29(33)25-18-20-28(32)21-19-25/h18-21,26-27,32H,8-17,22-24H2,1-7H3
InChIKeyACWXKHJMTLDSIZ-UHFFFAOYSA-N
MW474.77 g/mol
LogP9.57
Rot. Bonds16

About 3,5-ditert-butylhexadecyl 4-hydroxybenzoate

3,5-ditert-butylhexadecyl 4-hydroxybenzoate (PubChem CID 57236154) has the molecular formula C31H54O3 and a molecular weight of 474.77 g/mol. Its IUPAC name is 3,5-ditert-butylhexadecyl 4-hydroxybenzoate.

Molecular Properties

Compound Name3,5-ditert-butylhexadecyl 4-hydroxybenzoate
PubChem CID57236154
Molecular FormulaC31H54O3
Molecular Weight474.77 g/mol
Exact Mass474.41
IUPAC Name3,5-ditert-butylhexadecyl 4-hydroxybenzoate
SMILESCCCCCCCCCCCC(CC(CCOC(=O)c1ccc(O)cc1)C(C)(C)C)C(C)(C)C
InChIInChI=1S/C31H54O3/c1-8-9-10-11-12-13-14-15-16-17-26(30(2,3)4)24-27(31(5,6)7)22-23-34-29(33)25-18-20-28(32)21-19-25/h18-21,26-27,32H,8-17,22-24H2,1-7H3
InChIKeyACWXKHJMTLDSIZ-UHFFFAOYSA-N
XLogP9.57
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.77
LogP ≤ 59.57
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

pentadecyl 4-hydroxybenzoate;tetradecyl 4-hydroxybenzoate
CID 161210354
butane;docosyl 4-hydroxybenzoate
CID 175271638
5-tert-butyl-3-ethyl-2,2-dimethylnonane;4-hydroxybenzoic acid
CID 70572176
butyl 4-hydroxy(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-triene-1-carboxylate
CID 117065204
2-decyltetradecyl 4-hydroxybenzoate
CID 22356700
4-(4-hexoxybutoxy)butyl 4-hydroxybenzoate
CID 54410325
2-[2-[2-[2-[2-[2-(2-nonoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl 4-hydroxybenzoate
CID 156631984
2-[2-[2-[2-[2-[2-[2-(2-decoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl 4-hydroxybenzoate
CID 156631965
2-fluorooctyl 4-hydroxybenzoate
CID 14401550
ditetradecyl benzene-1,4-dicarboxylate
CID 19868359
4-O-dodecyl 1-O-hexyl benzene-1,4-dicarboxylate
CID 91724658
propyl 4-hydroxybenzoate
CID 66683808

Frequently Asked Questions

What is the IUPAC name of 3,5-ditert-butylhexadecyl 4-hydroxybenzoate?
The IUPAC name of 3,5-ditert-butylhexadecyl 4-hydroxybenzoate (CID 57236154) is 3,5-ditert-butylhexadecyl 4-hydroxybenzoate.
What is the SMILES notation for 3,5-ditert-butylhexadecyl 4-hydroxybenzoate?
The canonical SMILES for 3,5-ditert-butylhexadecyl 4-hydroxybenzoate is CCCCCCCCCCCC(CC(CCOC(=O)c1ccc(O)cc1)C(C)(C)C)C(C)(C)C.
What is the InChIKey of 3,5-ditert-butylhexadecyl 4-hydroxybenzoate?
The InChIKey is ACWXKHJMTLDSIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H54O3/c1-8-9-10-11-12-13-14-15-16-17-26(30(2,3)4)24-27(31(5,6)7)22-23-34-29(33)25-18-20-28(32)21-19-25/h18-21,26-27,32H,8-17,22-24H2,1-7H3.
What are the key properties of 3,5-ditert-butylhexadecyl 4-hydroxybenzoate?
3,5-ditert-butylhexadecyl 4-hydroxybenzoate has a molecular weight of 474.77 g/mol, XLogP of 9.57, 16 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-ditert-butylhexadecyl 4-hydroxybenzoate is sourced from PubChem (CID 57236154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).