2-hydroxy-3,4-di(pentadecyl)benzoic acid

C37H66O3 — CID 139798783

IUPAC2-hydroxy-3,4-di(pentadecyl)benzoic acid
SMILESCCCCCCCCCCCCCCCc1ccc(C(=O)O)c(O)c1CCCCCCCCCCCCCCC
InChIInChI=1S/C37H66O3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-33-31-32-35(37(39)40)36(38)34(33)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h31-32,38H,3-30H2,1-2H3,(H,39,40)
InChIKeyFFKSIOAARULMTI-UHFFFAOYSA-N
MW558.93 g/mol
LogP12.36
Rot. Bonds29

About 2-hydroxy-3,4-di(pentadecyl)benzoic acid

2-hydroxy-3,4-di(pentadecyl)benzoic acid (PubChem CID 139798783) has the molecular formula C37H66O3 and a molecular weight of 558.93 g/mol. Its IUPAC name is 2-hydroxy-3,4-di(pentadecyl)benzoic acid.

Molecular Properties

Compound Name2-hydroxy-3,4-di(pentadecyl)benzoic acid
PubChem CID139798783
Molecular FormulaC37H66O3
Molecular Weight558.93 g/mol
Exact Mass558.50
IUPAC Name2-hydroxy-3,4-di(pentadecyl)benzoic acid
SMILESCCCCCCCCCCCCCCCc1ccc(C(=O)O)c(O)c1CCCCCCCCCCCCCCC
InChIInChI=1S/C37H66O3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-33-31-32-35(37(39)40)36(38)34(33)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h31-32,38H,3-30H2,1-2H3,(H,39,40)
InChIKeyFFKSIOAARULMTI-UHFFFAOYSA-N
XLogP12.36
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds29
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.93
LogP ≤ 512.36
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

3-decyl-2-hydroxy-4-(5-hydroxyoctyl)benzoic acid
CID 141156337
4-dodecyl-2,3-dihydroxybenzoic acid
CID 21475788
3-benzyl-4-dodecyl-2-hydroxybenzoic acid
CID 175045480
3-nonyl-4-octylphthalic acid
CID 54095595
bis(3,4-dibutylphthalic acid);3,4-di(nonyl)phthalic acid
CID 87150790
2,3-di(icosyl)terephthalic acid
CID 89482295
2,3-dihexadecylterephthalic acid
CID 70135464
2-nonyl-3-pentylterephthalic acid
CID 122470238
4-propyl-3-undecylphthalic acid
CID 69473575
3,4-dioctylphthalic acid;2-methylpropan-2-ol
CID 175089754
3-heptyl-2-hydroxybenzoic acid
CID 67845198
4-heptadecyl-3-methylphthalic acid
CID 69470655

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-3,4-di(pentadecyl)benzoic acid?
The IUPAC name of 2-hydroxy-3,4-di(pentadecyl)benzoic acid (CID 139798783) is 2-hydroxy-3,4-di(pentadecyl)benzoic acid.
What is the SMILES notation for 2-hydroxy-3,4-di(pentadecyl)benzoic acid?
The canonical SMILES for 2-hydroxy-3,4-di(pentadecyl)benzoic acid is CCCCCCCCCCCCCCCc1ccc(C(=O)O)c(O)c1CCCCCCCCCCCCCCC.
What is the InChIKey of 2-hydroxy-3,4-di(pentadecyl)benzoic acid?
The InChIKey is FFKSIOAARULMTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H66O3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-33-31-32-35(37(39)40)36(38)34(33)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h31-32,38H,3-30H2,1-2H3,(H,39,40).
What are the key properties of 2-hydroxy-3,4-di(pentadecyl)benzoic acid?
2-hydroxy-3,4-di(pentadecyl)benzoic acid has a molecular weight of 558.93 g/mol, XLogP of 12.36, 29 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-3,4-di(pentadecyl)benzoic acid is sourced from PubChem (CID 139798783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).