3,5-ditert-butyl-2-hexadecylbenzoic acid

C31H54O2 — CID 151121985

IUPAC3,5-ditert-butyl-2-hexadecylbenzoic acid
SMILESCCCCCCCCCCCCCCCCc1c(C(=O)O)cc(C(C)(C)C)cc1C(C)(C)C
InChIInChI=1S/C31H54O2/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-26-27(29(32)33)23-25(30(2,3)4)24-28(26)31(5,6)7/h23-24H,8-22H2,1-7H3,(H,32,33)
InChIKeyMSJPBRLRNNUMGO-UHFFFAOYSA-N
MW458.77 g/mol
LogP10.00
Rot. Bonds16

About 3,5-ditert-butyl-2-hexadecylbenzoic acid

3,5-ditert-butyl-2-hexadecylbenzoic acid (PubChem CID 151121985) has the molecular formula C31H54O2 and a molecular weight of 458.77 g/mol. Its IUPAC name is 3,5-ditert-butyl-2-hexadecylbenzoic acid.

Molecular Properties

Compound Name3,5-ditert-butyl-2-hexadecylbenzoic acid
PubChem CID151121985
Molecular FormulaC31H54O2
Molecular Weight458.77 g/mol
Exact Mass458.41
IUPAC Name3,5-ditert-butyl-2-hexadecylbenzoic acid
SMILESCCCCCCCCCCCCCCCCc1c(C(=O)O)cc(C(C)(C)C)cc1C(C)(C)C
InChIInChI=1S/C31H54O2/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-26-27(29(32)33)23-25(30(2,3)4)24-28(26)31(5,6)7/h23-24H,8-22H2,1-7H3,(H,32,33)
InChIKeyMSJPBRLRNNUMGO-UHFFFAOYSA-N
XLogP10.00
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds16
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.77
LogP ≤ 510.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2,3-di(icosyl)terephthalic acid
CID 89482295
2,3-dihexadecylterephthalic acid
CID 70135464
2-nonyl-3-pentylterephthalic acid
CID 122470238
chromium(2+);bis(2,4-ditert-butyl-6-carboxyphenolate)
CID 54696006
2-hydroxy-3,5-bis(2-methyloctan-2-yl)benzoic acid
CID 22345991
3,5-ditert-butyl-2-hydroxybenzoic acid;hafnium
CID 88921612
tris(3,5-ditert-butyl-2-hydroxybenzoic acid);iron
CID 164898882
methanol;3,4,5-trihexylbenzoic acid
CID 18509998
2,2-bis(3-tert-butyl-5-tetradecylphenyl)propanoic acid
CID 175007618
6-tert-butyl-3-methyl-2,4-dioctylphenol
CID 139902763
zinc bis(2,4-ditert-butyl-6-carboxyphenolate)
CID 54686148
1,5-ditert-butyl-2-[3-(2,4-ditert-butyl-6-methylphenyl)propyl]-3-methylbenzene
CID 174153590

Frequently Asked Questions

What is the IUPAC name of 3,5-ditert-butyl-2-hexadecylbenzoic acid?
The IUPAC name of 3,5-ditert-butyl-2-hexadecylbenzoic acid (CID 151121985) is 3,5-ditert-butyl-2-hexadecylbenzoic acid.
What is the SMILES notation for 3,5-ditert-butyl-2-hexadecylbenzoic acid?
The canonical SMILES for 3,5-ditert-butyl-2-hexadecylbenzoic acid is CCCCCCCCCCCCCCCCc1c(C(=O)O)cc(C(C)(C)C)cc1C(C)(C)C.
What is the InChIKey of 3,5-ditert-butyl-2-hexadecylbenzoic acid?
The InChIKey is MSJPBRLRNNUMGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H54O2/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-26-27(29(32)33)23-25(30(2,3)4)24-28(26)31(5,6)7/h23-24H,8-22H2,1-7H3,(H,32,33).
What are the key properties of 3,5-ditert-butyl-2-hexadecylbenzoic acid?
3,5-ditert-butyl-2-hexadecylbenzoic acid has a molecular weight of 458.77 g/mol, XLogP of 10.00, 16 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-ditert-butyl-2-hexadecylbenzoic acid is sourced from PubChem (CID 151121985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).