2-hydroxyoctadecanoic acid;octadecanoic acid

C36H72O5 — CID 87989363

IUPAC2-hydroxyoctadecanoic acid;octadecanoic acid
SMILESCCCCCCCCCCCCCCCCC(O)C(=O)O.CCCCCCCCCCCCCCCCCC(=O)O
InChIInChI=1S/C18H36O3.C18H36O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(19)18(20)21;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h17,19H,2-16H2,1H3,(H,20,21);2-17H2,1H3,(H,19,20)
InChIKeyLNYWXOWOHLSLBB-UHFFFAOYSA-N
MW584.97 g/mol
LogP11.64
Rot. Bonds32

About 2-hydroxyoctadecanoic acid;octadecanoic acid

2-hydroxyoctadecanoic acid;octadecanoic acid (PubChem CID 87989363) has the molecular formula C36H72O5 and a molecular weight of 584.97 g/mol. Its IUPAC name is 2-hydroxyoctadecanoic acid;octadecanoic acid.

Molecular Properties

Compound Name2-hydroxyoctadecanoic acid;octadecanoic acid
PubChem CID87989363
Molecular FormulaC36H72O5
Molecular Weight584.97 g/mol
Exact Mass584.54
IUPAC Name2-hydroxyoctadecanoic acid;octadecanoic acid
SMILESCCCCCCCCCCCCCCCCC(O)C(=O)O.CCCCCCCCCCCCCCCCCC(=O)O
InChIInChI=1S/C18H36O3.C18H36O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(19)18(20)21;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h17,19H,2-16H2,1H3,(H,20,21);2-17H2,1H3,(H,19,20)
InChIKeyLNYWXOWOHLSLBB-UHFFFAOYSA-N
XLogP11.64
TPSA94.83 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds32
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.97
LogP ≤ 511.64
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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Related Compounds

hexanedioic acid;2-hydroxyoctadecanoic acid;octadecanoic acid;propane-1,2,3-triol
CID 131718041
(Z)-hexadec-9-enoic acid;2-hydroxyhexadecanoic acid
CID 90010224
2-hydroxynonanedioic acid
CID 12760708
2-hydroxydecanoic acid
CID 161255514
(2R)-2-hydroxydecanoic acid
CID 13144006
2-hydroxytridecanoic acid
CID 5282901
2-hydroxyoctadecanoic acid
CID 87724091
2-hydroxytetradecanoic acid;titanium
CID 174290276
2-hydroxyheptanoic acid
CID 2750949
2-hydroxyheptanedioic acid
CID 160889869
decanoic acid;2-hydroxybutanoic acid
CID 87148491
sodium;hydride;2-hydroxynonanoic acid
CID 175073840

Frequently Asked Questions

What is the IUPAC name of 2-hydroxyoctadecanoic acid;octadecanoic acid?
The IUPAC name of 2-hydroxyoctadecanoic acid;octadecanoic acid (CID 87989363) is 2-hydroxyoctadecanoic acid;octadecanoic acid.
What is the SMILES notation for 2-hydroxyoctadecanoic acid;octadecanoic acid?
The canonical SMILES for 2-hydroxyoctadecanoic acid;octadecanoic acid is CCCCCCCCCCCCCCCCC(O)C(=O)O.CCCCCCCCCCCCCCCCCC(=O)O.
What is the InChIKey of 2-hydroxyoctadecanoic acid;octadecanoic acid?
The InChIKey is LNYWXOWOHLSLBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H36O3.C18H36O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(19)18(20)21;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h17,19H,2-16H2,1H3,(H,20,21);2-17H2,1H3,(H,19,20).
What are the key properties of 2-hydroxyoctadecanoic acid;octadecanoic acid?
2-hydroxyoctadecanoic acid;octadecanoic acid has a molecular weight of 584.97 g/mol, XLogP of 11.64, 32 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxyoctadecanoic acid;octadecanoic acid is sourced from PubChem (CID 87989363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).