18-hydroxyoctadecanoic acid;octadecanoic acid

C36H72O5 — CID 87989364

IUPAC18-hydroxyoctadecanoic acid;octadecanoic acid
SMILESCCCCCCCCCCCCCCCCCC(=O)O.O=C(O)CCCCCCCCCCCCCCCCCO
InChIInChI=1S/C18H36O3.C18H36O2/c19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18(20)21;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h19H,1-17H2,(H,20,21);2-17H2,1H3,(H,19,20)
InChIKeyXDBQBLWGWJGJHR-UHFFFAOYSA-N
MW584.97 g/mol
LogP11.64
Rot. Bonds33

About 18-hydroxyoctadecanoic acid;octadecanoic acid

18-hydroxyoctadecanoic acid;octadecanoic acid (PubChem CID 87989364) has the molecular formula C36H72O5 and a molecular weight of 584.97 g/mol. Its IUPAC name is 18-hydroxyoctadecanoic acid;octadecanoic acid.

Molecular Properties

Compound Name18-hydroxyoctadecanoic acid;octadecanoic acid
PubChem CID87989364
Molecular FormulaC36H72O5
Molecular Weight584.97 g/mol
Exact Mass584.54
IUPAC Name18-hydroxyoctadecanoic acid;octadecanoic acid
SMILESCCCCCCCCCCCCCCCCCC(=O)O.O=C(O)CCCCCCCCCCCCCCCCCO
InChIInChI=1S/C18H36O3.C18H36O2/c19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18(20)21;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h19H,1-17H2,(H,20,21);2-17H2,1H3,(H,19,20)
InChIKeyXDBQBLWGWJGJHR-UHFFFAOYSA-N
XLogP11.64
TPSA94.83 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds33
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

dodecanoic acid;hexadecan-1-ol;octadecane
CID 175592035
heptanoic acid;bis(octadecan-1-ol);octanoic acid
CID 175488622
dodecane-1,12-diol;dodecanoic acid
CID 87364102
butan-1-ol;octadecanoic acid;zirconium
CID 141168170
butanedioic acid;octadecan-1-ol
CID 174509049
butan-1-ol;decanedioic acid
CID 174423562
butanedioic acid;decanoic acid;ethane-1,2-diol
CID 174941977
henicosane;tricosanoic acid
CID 175935357
decanoic acid;tetradecanoic acid
CID 87611521
decanedioic acid;dodecane
CID 159822517
dodecanoic acid
CID 158803546
decanoic acid;pentadecanoic acid
CID 157343657

Frequently Asked Questions

What is the IUPAC name of 18-hydroxyoctadecanoic acid;octadecanoic acid?
The IUPAC name of 18-hydroxyoctadecanoic acid;octadecanoic acid (CID 87989364) is 18-hydroxyoctadecanoic acid;octadecanoic acid.
What is the SMILES notation for 18-hydroxyoctadecanoic acid;octadecanoic acid?
The canonical SMILES for 18-hydroxyoctadecanoic acid;octadecanoic acid is CCCCCCCCCCCCCCCCCC(=O)O.O=C(O)CCCCCCCCCCCCCCCCCO.
What is the InChIKey of 18-hydroxyoctadecanoic acid;octadecanoic acid?
The InChIKey is XDBQBLWGWJGJHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H36O3.C18H36O2/c19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18(20)21;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h19H,1-17H2,(H,20,21);2-17H2,1H3,(H,19,20).
What are the key properties of 18-hydroxyoctadecanoic acid;octadecanoic acid?
18-hydroxyoctadecanoic acid;octadecanoic acid has a molecular weight of 584.97 g/mol, XLogP of 11.64, 33 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 18-hydroxyoctadecanoic acid;octadecanoic acid is sourced from PubChem (CID 87989364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).