3-tert-butyl-4-hydroxy-5-(2-methylheptan-2-yl)benzoic acid

C19H30O3 — CID 54423476

IUPAC3-tert-butyl-4-hydroxy-5-(2-methylheptan-2-yl)benzoic acid
SMILESCCCCCC(C)(C)c1cc(C(=O)O)cc(C(C)(C)C)c1O
InChIInChI=1S/C19H30O3/c1-7-8-9-10-19(5,6)15-12-13(17(21)22)11-14(16(15)20)18(2,3)4/h11-12,20H,7-10H2,1-6H3,(H,21,22)
InChIKeyWCLCOERSADYDNQ-UHFFFAOYSA-N
MW306.45 g/mol
LogP5.25
Rot. Bonds6

About 3-tert-butyl-4-hydroxy-5-(2-methylheptan-2-yl)benzoic acid

3-tert-butyl-4-hydroxy-5-(2-methylheptan-2-yl)benzoic acid (PubChem CID 54423476) has the molecular formula C19H30O3 and a molecular weight of 306.45 g/mol. Its IUPAC name is 3-tert-butyl-4-hydroxy-5-(2-methylheptan-2-yl)benzoic acid.

Molecular Properties

Compound Name3-tert-butyl-4-hydroxy-5-(2-methylheptan-2-yl)benzoic acid
PubChem CID54423476
Molecular FormulaC19H30O3
Molecular Weight306.45 g/mol
Exact Mass306.22
IUPAC Name3-tert-butyl-4-hydroxy-5-(2-methylheptan-2-yl)benzoic acid
SMILESCCCCCC(C)(C)c1cc(C(=O)O)cc(C(C)(C)C)c1O
InChIInChI=1S/C19H30O3/c1-7-8-9-10-19(5,6)15-12-13(17(21)22)11-14(16(15)20)18(2,3)4/h11-12,20H,7-10H2,1-6H3,(H,21,22)
InChIKeyWCLCOERSADYDNQ-UHFFFAOYSA-N
XLogP5.25
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500306.45
LogP ≤ 55.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2,6-ditert-butyl-4-(2-methylheptan-2-yl)phenol
CID 20549645
3,5-ditert-butyl-4-hydroxybenzoic acid;octyl 3,5-ditert-butyl-4-hydroxybenzoate
CID 175569279
2-hydroxy-3,5-bis(2-methyloctan-2-yl)benzoic acid
CID 22345991
2-(3,5-ditert-butyl-4-hydroxyphenyl)-2-methylhenicosanoic acid
CID 57214564
4-[4-hydroxy-3-iodo-5-(2-methylheptan-2-yl)phenoxy]-3,5-diiodobenzoic acid
CID 58245259
methyl 3-tert-butyl-5-[5-(3-tert-butyl-2-hydroxy-5-methoxycarbonylphenyl)-2,5-dimethylhexan-2-yl]-4-hydroxybenzoate
CID 146363427
2,5-dihydroxy-4-(2-methylheptan-2-yl)benzoic acid
CID 54329774
2,6-ditert-butyl-4-[2-(3,5-ditert-butyl-4-hydroxyphenyl)heptan-2-yl]phenol
CID 139825010
3,5-ditert-butyl-4-hexanoyloxybenzoic acid
CID 18955837
3,6-bis(2-methylheptan-2-yl)benzene-1,2-diol
CID 54503359
2,6-bis(2-methyloctan-2-yl)phenol
CID 87300429
5-ethyl-4-[[2-ethyl-4-hydroxy-5-(2-methylundecan-2-yl)phenyl]methyl]-2-(2-methylundecan-2-yl)phenol
CID 21499187

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-4-hydroxy-5-(2-methylheptan-2-yl)benzoic acid?
The IUPAC name of 3-tert-butyl-4-hydroxy-5-(2-methylheptan-2-yl)benzoic acid (CID 54423476) is 3-tert-butyl-4-hydroxy-5-(2-methylheptan-2-yl)benzoic acid.
What is the SMILES notation for 3-tert-butyl-4-hydroxy-5-(2-methylheptan-2-yl)benzoic acid?
The canonical SMILES for 3-tert-butyl-4-hydroxy-5-(2-methylheptan-2-yl)benzoic acid is CCCCCC(C)(C)c1cc(C(=O)O)cc(C(C)(C)C)c1O.
What is the InChIKey of 3-tert-butyl-4-hydroxy-5-(2-methylheptan-2-yl)benzoic acid?
The InChIKey is WCLCOERSADYDNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30O3/c1-7-8-9-10-19(5,6)15-12-13(17(21)22)11-14(16(15)20)18(2,3)4/h11-12,20H,7-10H2,1-6H3,(H,21,22).
What are the key properties of 3-tert-butyl-4-hydroxy-5-(2-methylheptan-2-yl)benzoic acid?
3-tert-butyl-4-hydroxy-5-(2-methylheptan-2-yl)benzoic acid has a molecular weight of 306.45 g/mol, XLogP of 5.25, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-4-hydroxy-5-(2-methylheptan-2-yl)benzoic acid is sourced from PubChem (CID 54423476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).