2,2-dihydroxyoctadecanoic acid;12-hydroxyoctadecanoic acid

C36H72O7 — CID 88670626

IUPAC2,2-dihydroxyoctadecanoic acid;12-hydroxyoctadecanoic acid
SMILESCCCCCCC(O)CCCCCCCCCCC(=O)O.CCCCCCCCCCCCCCCCC(O)(O)C(=O)O
InChIInChI=1S/C18H36O4.C18H36O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18(21,22)17(19)20;1-2-3-4-11-14-17(19)15-12-9-7-5-6-8-10-13-16-18(20)21/h21-22H,2-16H2,1H3,(H,19,20);17,19H,2-16H2,1H3,(H,20,21)
InChIKeyPTDWCHKWBODEBD-UHFFFAOYSA-N
MW616.97 g/mol
LogP9.93
Rot. Bonds32

About 2,2-dihydroxyoctadecanoic acid;12-hydroxyoctadecanoic acid

2,2-dihydroxyoctadecanoic acid;12-hydroxyoctadecanoic acid (PubChem CID 88670626) has the molecular formula C36H72O7 and a molecular weight of 616.97 g/mol. Its IUPAC name is 2,2-dihydroxyoctadecanoic acid;12-hydroxyoctadecanoic acid.

Molecular Properties

Compound Name2,2-dihydroxyoctadecanoic acid;12-hydroxyoctadecanoic acid
PubChem CID88670626
Molecular FormulaC36H72O7
Molecular Weight616.97 g/mol
Exact Mass616.53
IUPAC Name2,2-dihydroxyoctadecanoic acid;12-hydroxyoctadecanoic acid
SMILESCCCCCCC(O)CCCCCCCCCCC(=O)O.CCCCCCCCCCCCCCCCC(O)(O)C(=O)O
InChIInChI=1S/C18H36O4.C18H36O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18(21,22)17(19)20;1-2-3-4-11-14-17(19)15-12-9-7-5-6-8-10-13-16-18(20)21/h21-22H,2-16H2,1H3,(H,19,20);17,19H,2-16H2,1H3,(H,20,21)
InChIKeyPTDWCHKWBODEBD-UHFFFAOYSA-N
XLogP9.93
TPSA135.29 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds32
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.97
LogP ≤ 59.93
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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;hexadecanoic acid
CID 174926334
18,21-dihydroxytriacontanoic acid
CID 169277047
2-dodecyl-2-octyltetradecanoic acid;icosan-9-ol;tetradecanoic acid
CID 175984062
calcium;hydride;9-hydroxyoctadecanoic acid
CID 174336472
(7S)-7-hydroxyoctadecanoic acid
CID 162672751
14-hydroxypentacosanoic acid
CID 169276940
21-hydroxyheptacosanoic acid
CID 169277079
(9R)-9-hydroxytetradecanoic acid
CID 22822871
hexadecan-7-ol;octadecanoic acid
CID 174589795
9-hydroxyheptadecanoic acid
CID 86012010
11-hydroxydocosanoic acid
CID 86066603
(8S)-8-hydroxytetradecanoic acid
CID 123133458

Frequently Asked Questions

What is the IUPAC name of 2,2-dihydroxyoctadecanoic acid;12-hydroxyoctadecanoic acid?
The IUPAC name of 2,2-dihydroxyoctadecanoic acid;12-hydroxyoctadecanoic acid (CID 88670626) is 2,2-dihydroxyoctadecanoic acid;12-hydroxyoctadecanoic acid.
What is the SMILES notation for 2,2-dihydroxyoctadecanoic acid;12-hydroxyoctadecanoic acid?
The canonical SMILES for 2,2-dihydroxyoctadecanoic acid;12-hydroxyoctadecanoic acid is CCCCCCC(O)CCCCCCCCCCC(=O)O.CCCCCCCCCCCCCCCCC(O)(O)C(=O)O.
What is the InChIKey of 2,2-dihydroxyoctadecanoic acid;12-hydroxyoctadecanoic acid?
The InChIKey is PTDWCHKWBODEBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H36O4.C18H36O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18(21,22)17(19)20;1-2-3-4-11-14-17(19)15-12-9-7-5-6-8-10-13-16-18(20)21/h21-22H,2-16H2,1H3,(H,19,20);17,19H,2-16H2,1H3,(H,20,21).
What are the key properties of 2,2-dihydroxyoctadecanoic acid;12-hydroxyoctadecanoic acid?
2,2-dihydroxyoctadecanoic acid;12-hydroxyoctadecanoic acid has a molecular weight of 616.97 g/mol, XLogP of 9.93, 32 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dihydroxyoctadecanoic acid;12-hydroxyoctadecanoic acid is sourced from PubChem (CID 88670626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).