2,5-dihydroxy-4-(2-methylheptan-2-yl)benzoic acid

C15H22O4 — CID 54329774

IUPAC2,5-dihydroxy-4-(2-methylheptan-2-yl)benzoic acid
SMILESCCCCCC(C)(C)c1cc(O)c(C(=O)O)cc1O
InChIInChI=1S/C15H22O4/c1-4-5-6-7-15(2,3)11-9-12(16)10(14(18)19)8-13(11)17/h8-9,16-17H,4-7H2,1-3H3,(H,18,19)
InChIKeySXMUHBOYLMXOJC-UHFFFAOYSA-N
MW266.34 g/mol
LogP3.65
Rot. Bonds6

About 2,5-dihydroxy-4-(2-methylheptan-2-yl)benzoic acid

2,5-dihydroxy-4-(2-methylheptan-2-yl)benzoic acid (PubChem CID 54329774) has the molecular formula C15H22O4 and a molecular weight of 266.34 g/mol. Its IUPAC name is 2,5-dihydroxy-4-(2-methylheptan-2-yl)benzoic acid.

Molecular Properties

Compound Name2,5-dihydroxy-4-(2-methylheptan-2-yl)benzoic acid
PubChem CID54329774
Molecular FormulaC15H22O4
Molecular Weight266.34 g/mol
Exact Mass266.15
IUPAC Name2,5-dihydroxy-4-(2-methylheptan-2-yl)benzoic acid
SMILESCCCCCC(C)(C)c1cc(O)c(C(=O)O)cc1O
InChIInChI=1S/C15H22O4/c1-4-5-6-7-15(2,3)11-9-12(16)10(14(18)19)8-13(11)17/h8-9,16-17H,4-7H2,1-3H3,(H,18,19)
InChIKeySXMUHBOYLMXOJC-UHFFFAOYSA-N
XLogP3.65
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.34
LogP ≤ 53.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-ethyl-4-[[2-ethyl-4-hydroxy-5-(2-methylundecan-2-yl)phenyl]methyl]-2-(2-methylundecan-2-yl)phenol
CID 21499187
2-hydroxy-3,5-bis(2-methyloctan-2-yl)benzoic acid
CID 22345991
3-tert-butyl-4-hydroxy-5-(2-methylheptan-2-yl)benzoic acid
CID 54423476
2,5-bis(2-methylheptan-2-yl)phenol
CID 87703895
5-cyclohexyl-2-hydroxy-3-(2-methylheptan-2-yl)benzoic acid
CID 19832858
carbonic acid;2-(2-methylhexan-2-yl)phenol
CID 88685515
3,6-bis(2-methylheptan-2-yl)benzene-1,2-diol
CID 54503359
6-(4-tert-butyl-2,5-dihydroxyphenyl)-6-methylheptan-2-one
CID 142003707
2-(2-methylheptan-2-yl)-4-(2-phenylpropan-2-yl)phenol
CID 54404925
4-[2,6-diethyl-3-hydroxy-4-(2-methylheptan-2-yl)phenyl]butanoic acid
CID 54404280
4-hydroxy-3-(2-methylpentadecan-2-yl)benzonitrile
CID 91884767
2,6-bis(2-methyloctan-2-yl)phenol
CID 87300429

Frequently Asked Questions

What is the IUPAC name of 2,5-dihydroxy-4-(2-methylheptan-2-yl)benzoic acid?
The IUPAC name of 2,5-dihydroxy-4-(2-methylheptan-2-yl)benzoic acid (CID 54329774) is 2,5-dihydroxy-4-(2-methylheptan-2-yl)benzoic acid.
What is the SMILES notation for 2,5-dihydroxy-4-(2-methylheptan-2-yl)benzoic acid?
The canonical SMILES for 2,5-dihydroxy-4-(2-methylheptan-2-yl)benzoic acid is CCCCCC(C)(C)c1cc(O)c(C(=O)O)cc1O.
What is the InChIKey of 2,5-dihydroxy-4-(2-methylheptan-2-yl)benzoic acid?
The InChIKey is SXMUHBOYLMXOJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22O4/c1-4-5-6-7-15(2,3)11-9-12(16)10(14(18)19)8-13(11)17/h8-9,16-17H,4-7H2,1-3H3,(H,18,19).
What are the key properties of 2,5-dihydroxy-4-(2-methylheptan-2-yl)benzoic acid?
2,5-dihydroxy-4-(2-methylheptan-2-yl)benzoic acid has a molecular weight of 266.34 g/mol, XLogP of 3.65, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dihydroxy-4-(2-methylheptan-2-yl)benzoic acid is sourced from PubChem (CID 54329774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).