2-hexadecyl-3-hydroxyicosanoic acid

C36H72O3 — CID 3018474

IUPAC2-hexadecyl-3-hydroxyicosanoic acid
SMILESCCCCCCCCCCCCCCCCCC(O)C(CCCCCCCCCCCCCCCC)C(=O)O
InChIInChI=1S/C36H72O3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35(37)34(36(38)39)32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h34-35,37H,3-33H2,1-2H3,(H,38,39)
InChIKeyKUBWXAZCUFSNLT-UHFFFAOYSA-N
MW552.97 g/mol
LogP12.18
Rot. Bonds33

About 2-hexadecyl-3-hydroxyicosanoic acid

2-hexadecyl-3-hydroxyicosanoic acid (PubChem CID 3018474) has the molecular formula C36H72O3 and a molecular weight of 552.97 g/mol. Its IUPAC name is 2-hexadecyl-3-hydroxyicosanoic acid.

Molecular Properties

Compound Name2-hexadecyl-3-hydroxyicosanoic acid
PubChem CID3018474
Molecular FormulaC36H72O3
Molecular Weight552.97 g/mol
Exact Mass552.55
IUPAC Name2-hexadecyl-3-hydroxyicosanoic acid
SMILESCCCCCCCCCCCCCCCCCC(O)C(CCCCCCCCCCCCCCCC)C(=O)O
InChIInChI=1S/C36H72O3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35(37)34(36(38)39)32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h34-35,37H,3-33H2,1-2H3,(H,38,39)
InChIKeyKUBWXAZCUFSNLT-UHFFFAOYSA-N
XLogP12.18
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds33
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.97
LogP ≤ 512.18
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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Frequently Asked Questions

What is the IUPAC name of 2-hexadecyl-3-hydroxyicosanoic acid?
The IUPAC name of 2-hexadecyl-3-hydroxyicosanoic acid (CID 3018474) is 2-hexadecyl-3-hydroxyicosanoic acid.
What is the SMILES notation for 2-hexadecyl-3-hydroxyicosanoic acid?
The canonical SMILES for 2-hexadecyl-3-hydroxyicosanoic acid is CCCCCCCCCCCCCCCCCC(O)C(CCCCCCCCCCCCCCCC)C(=O)O.
What is the InChIKey of 2-hexadecyl-3-hydroxyicosanoic acid?
The InChIKey is KUBWXAZCUFSNLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H72O3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35(37)34(36(38)39)32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h34-35,37H,3-33H2,1-2H3,(H,38,39).
What are the key properties of 2-hexadecyl-3-hydroxyicosanoic acid?
2-hexadecyl-3-hydroxyicosanoic acid has a molecular weight of 552.97 g/mol, XLogP of 12.18, 33 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hexadecyl-3-hydroxyicosanoic acid is sourced from PubChem (CID 3018474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).