2,2-dihydroxyoctadecanoic acid;hexadecanoic acid

C34H68O6 — CID 174926334

IUPAC2,2-dihydroxyoctadecanoic acid;hexadecanoic acid
SMILESCCCCCCCCCCCCCCCC(=O)O.CCCCCCCCCCCCCCCCC(O)(O)C(=O)O
InChIInChI=1S/C18H36O4.C16H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18(21,22)17(19)20;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h21-22H,2-16H2,1H3,(H,19,20);2-15H2,1H3,(H,17,18)
InChIKeyHRSFJAOUDOYUMZ-UHFFFAOYSA-N
MW572.91 g/mol
LogP10.18
Rot. Bonds30

About 2,2-dihydroxyoctadecanoic acid;hexadecanoic acid

2,2-dihydroxyoctadecanoic acid;hexadecanoic acid (PubChem CID 174926334) has the molecular formula C34H68O6 and a molecular weight of 572.91 g/mol. Its IUPAC name is 2,2-dihydroxyoctadecanoic acid;hexadecanoic acid.

Molecular Properties

Compound Name2,2-dihydroxyoctadecanoic acid;hexadecanoic acid
PubChem CID174926334
Molecular FormulaC34H68O6
Molecular Weight572.91 g/mol
Exact Mass572.50
IUPAC Name2,2-dihydroxyoctadecanoic acid;hexadecanoic acid
SMILESCCCCCCCCCCCCCCCC(=O)O.CCCCCCCCCCCCCCCCC(O)(O)C(=O)O
InChIInChI=1S/C18H36O4.C16H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18(21,22)17(19)20;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h21-22H,2-16H2,1H3,(H,19,20);2-15H2,1H3,(H,17,18)
InChIKeyHRSFJAOUDOYUMZ-UHFFFAOYSA-N
XLogP10.18
TPSA115.06 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds30
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.91
LogP ≤ 510.18
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

2,2-dihydroxyoctadecanoic acid;12-hydroxyoctadecanoic acid
CID 88670626
2,2-dihydroxyoctadecanoic acid;zinc
CID 159899986
2,2-dioctylnonanedioic acid
CID 19037211
2,2-di(tridecyl)dodecanedioic acid
CID 88920824
7-hydroxy-7-methyldodecanoic acid
CID 21420590
2,2-dihydroxyoctadecanoic acid;sulfuric acid
CID 175211687
2,2-didecylheptanedioic acid
CID 123371306
2,2-di(docosyl)nonanedioic acid
CID 88541334
calcium;hydride;nonacosanoic acid
CID 173321722
calcium;hydride;tritriacontanoic acid
CID 173321714
diazanium;octadecanoic acid;hydroxide
CID 22561396
calcium;dodecanoic acid;hydride
CID 172998116

Frequently Asked Questions

What is the IUPAC name of 2,2-dihydroxyoctadecanoic acid;hexadecanoic acid?
The IUPAC name of 2,2-dihydroxyoctadecanoic acid;hexadecanoic acid (CID 174926334) is 2,2-dihydroxyoctadecanoic acid;hexadecanoic acid.
What is the SMILES notation for 2,2-dihydroxyoctadecanoic acid;hexadecanoic acid?
The canonical SMILES for 2,2-dihydroxyoctadecanoic acid;hexadecanoic acid is CCCCCCCCCCCCCCCC(=O)O.CCCCCCCCCCCCCCCCC(O)(O)C(=O)O.
What is the InChIKey of 2,2-dihydroxyoctadecanoic acid;hexadecanoic acid?
The InChIKey is HRSFJAOUDOYUMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H36O4.C16H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18(21,22)17(19)20;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h21-22H,2-16H2,1H3,(H,19,20);2-15H2,1H3,(H,17,18).
What are the key properties of 2,2-dihydroxyoctadecanoic acid;hexadecanoic acid?
2,2-dihydroxyoctadecanoic acid;hexadecanoic acid has a molecular weight of 572.91 g/mol, XLogP of 10.18, 30 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dihydroxyoctadecanoic acid;hexadecanoic acid is sourced from PubChem (CID 174926334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).