3-decyl-2-hydroxy-4-(5-hydroxyoctyl)benzoic acid

C25H42O4 — CID 141156337

IUPAC3-decyl-2-hydroxy-4-(5-hydroxyoctyl)benzoic acid
SMILESCCCCCCCCCCc1c(CCCCC(O)CCC)ccc(C(=O)O)c1O
InChIInChI=1S/C25H42O4/c1-3-5-6-7-8-9-10-11-17-22-20(15-12-13-16-21(26)14-4-2)18-19-23(24(22)27)25(28)29/h18-19,21,26-27H,3-17H2,1-2H3,(H,28,29)
InChIKeyDMGYUYWXTMAWAH-UHFFFAOYSA-N
MW406.61 g/mol
LogP6.65
Rot. Bonds17

About 3-decyl-2-hydroxy-4-(5-hydroxyoctyl)benzoic acid

3-decyl-2-hydroxy-4-(5-hydroxyoctyl)benzoic acid (PubChem CID 141156337) has the molecular formula C25H42O4 and a molecular weight of 406.61 g/mol. Its IUPAC name is 3-decyl-2-hydroxy-4-(5-hydroxyoctyl)benzoic acid.

Molecular Properties

Compound Name3-decyl-2-hydroxy-4-(5-hydroxyoctyl)benzoic acid
PubChem CID141156337
Molecular FormulaC25H42O4
Molecular Weight406.61 g/mol
Exact Mass406.31
IUPAC Name3-decyl-2-hydroxy-4-(5-hydroxyoctyl)benzoic acid
SMILESCCCCCCCCCCc1c(CCCCC(O)CCC)ccc(C(=O)O)c1O
InChIInChI=1S/C25H42O4/c1-3-5-6-7-8-9-10-11-17-22-20(15-12-13-16-21(26)14-4-2)18-19-23(24(22)27)25(28)29/h18-19,21,26-27H,3-17H2,1-2H3,(H,28,29)
InChIKeyDMGYUYWXTMAWAH-UHFFFAOYSA-N
XLogP6.65
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.61
LogP ≤ 56.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-decyl-2-hydroxy-4-(5-hydroxyoctyl)benzoic acid?
The IUPAC name of 3-decyl-2-hydroxy-4-(5-hydroxyoctyl)benzoic acid (CID 141156337) is 3-decyl-2-hydroxy-4-(5-hydroxyoctyl)benzoic acid.
What is the SMILES notation for 3-decyl-2-hydroxy-4-(5-hydroxyoctyl)benzoic acid?
The canonical SMILES for 3-decyl-2-hydroxy-4-(5-hydroxyoctyl)benzoic acid is CCCCCCCCCCc1c(CCCCC(O)CCC)ccc(C(=O)O)c1O.
What is the InChIKey of 3-decyl-2-hydroxy-4-(5-hydroxyoctyl)benzoic acid?
The InChIKey is DMGYUYWXTMAWAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H42O4/c1-3-5-6-7-8-9-10-11-17-22-20(15-12-13-16-21(26)14-4-2)18-19-23(24(22)27)25(28)29/h18-19,21,26-27H,3-17H2,1-2H3,(H,28,29).
What are the key properties of 3-decyl-2-hydroxy-4-(5-hydroxyoctyl)benzoic acid?
3-decyl-2-hydroxy-4-(5-hydroxyoctyl)benzoic acid has a molecular weight of 406.61 g/mol, XLogP of 6.65, 17 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-decyl-2-hydroxy-4-(5-hydroxyoctyl)benzoic acid is sourced from PubChem (CID 141156337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).