2-hydroxy-3,5-bis(2-methyloctan-2-yl)benzoic acid

C25H42O3 — CID 22345991

IUPAC2-hydroxy-3,5-bis(2-methyloctan-2-yl)benzoic acid
SMILESCCCCCCC(C)(C)c1cc(C(=O)O)c(O)c(C(C)(C)CCCCCC)c1
InChIInChI=1S/C25H42O3/c1-7-9-11-13-15-24(3,4)19-17-20(23(27)28)22(26)21(18-19)25(5,6)16-14-12-10-8-2/h17-18,26H,7-16H2,1-6H3,(H,27,28)
InChIKeyVVWLMIIPVUNREW-UHFFFAOYSA-N
MW390.61 g/mol
LogP7.59
Rot. Bonds13

About 2-hydroxy-3,5-bis(2-methyloctan-2-yl)benzoic acid

2-hydroxy-3,5-bis(2-methyloctan-2-yl)benzoic acid (PubChem CID 22345991) has the molecular formula C25H42O3 and a molecular weight of 390.61 g/mol. Its IUPAC name is 2-hydroxy-3,5-bis(2-methyloctan-2-yl)benzoic acid.

Molecular Properties

Compound Name2-hydroxy-3,5-bis(2-methyloctan-2-yl)benzoic acid
PubChem CID22345991
Molecular FormulaC25H42O3
Molecular Weight390.61 g/mol
Exact Mass390.31
IUPAC Name2-hydroxy-3,5-bis(2-methyloctan-2-yl)benzoic acid
SMILESCCCCCCC(C)(C)c1cc(C(=O)O)c(O)c(C(C)(C)CCCCCC)c1
InChIInChI=1S/C25H42O3/c1-7-9-11-13-15-24(3,4)19-17-20(23(27)28)22(26)21(18-19)25(5,6)16-14-12-10-8-2/h17-18,26H,7-16H2,1-6H3,(H,27,28)
InChIKeyVVWLMIIPVUNREW-UHFFFAOYSA-N
XLogP7.59
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.61
LogP ≤ 57.59
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

5-cyclohexyl-2-hydroxy-3-(2-methylheptan-2-yl)benzoic acid
CID 19832858
2,6-ditert-butyl-4-(2-methylheptan-2-yl)phenol
CID 20549645
2,5-dihydroxy-4-(2-methylheptan-2-yl)benzoic acid
CID 54329774
3-tert-butyl-4-hydroxy-5-(2-methylheptan-2-yl)benzoic acid
CID 54423476
2,6-diethyl-4-(2-methylheptan-2-yl)phenol
CID 91497422
5-(2-methylheptan-2-yl)benzene-1,3-diol
CID 12713057
5,11,17,23,29,35,41,47-octakis(2-methyltridecan-2-yl)nonacyclo[43.3.1.13,7.19,13.115,19.121,25.127,31.133,37.139,43]hexapentaconta-1(48),3,5,7(56),9,11,13(55),15,17,19(54),21,23,25(53),27(52),28,30,33(51),34,36,39(50),40,42,45(49),46-tetracosaene-49,50,51,52,53,54,55,56-octol
CID 100978630
3,5-ditert-butyl-2-hydroxybenzoic acid;hafnium
CID 88921612
tris(3,5-ditert-butyl-2-hydroxybenzoic acid);iron
CID 164898882
3,5-ditert-butyl-2-hexadecylbenzoic acid
CID 151121985
2-(3,5-ditert-butyl-4-hydroxyphenyl)-2-methylhenicosanoic acid
CID 57214564
3,6-bis(2-methylheptan-2-yl)benzene-1,2-diol
CID 54503359

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-3,5-bis(2-methyloctan-2-yl)benzoic acid?
The IUPAC name of 2-hydroxy-3,5-bis(2-methyloctan-2-yl)benzoic acid (CID 22345991) is 2-hydroxy-3,5-bis(2-methyloctan-2-yl)benzoic acid.
What is the SMILES notation for 2-hydroxy-3,5-bis(2-methyloctan-2-yl)benzoic acid?
The canonical SMILES for 2-hydroxy-3,5-bis(2-methyloctan-2-yl)benzoic acid is CCCCCCC(C)(C)c1cc(C(=O)O)c(O)c(C(C)(C)CCCCCC)c1.
What is the InChIKey of 2-hydroxy-3,5-bis(2-methyloctan-2-yl)benzoic acid?
The InChIKey is VVWLMIIPVUNREW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H42O3/c1-7-9-11-13-15-24(3,4)19-17-20(23(27)28)22(26)21(18-19)25(5,6)16-14-12-10-8-2/h17-18,26H,7-16H2,1-6H3,(H,27,28).
What are the key properties of 2-hydroxy-3,5-bis(2-methyloctan-2-yl)benzoic acid?
2-hydroxy-3,5-bis(2-methyloctan-2-yl)benzoic acid has a molecular weight of 390.61 g/mol, XLogP of 7.59, 13 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-3,5-bis(2-methyloctan-2-yl)benzoic acid is sourced from PubChem (CID 22345991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).