10,13-dihydroxy-9,12-bis(2-hydroxypropoxy)octadecanoic acid

C24H48O8 — CID 176816174

IUPAC10,13-dihydroxy-9,12-bis(2-hydroxypropoxy)octadecanoic acid
SMILESCCCCCC(O)C(CC(O)C(CCCCCCCC(=O)O)OCC(C)O)OCC(C)O
InChIInChI=1S/C24H48O8/c1-4-5-9-12-20(27)23(32-17-19(3)26)15-21(28)22(31-16-18(2)25)13-10-7-6-8-11-14-24(29)30/h18-23,25-28H,4-17H2,1-3H3,(H,29,30)
InChIKeyZPDYESVOGXEZLE-UHFFFAOYSA-N
MW464.64 g/mol
LogP3.03
Rot. Bonds22

About 10,13-dihydroxy-9,12-bis(2-hydroxypropoxy)octadecanoic acid

10,13-dihydroxy-9,12-bis(2-hydroxypropoxy)octadecanoic acid (PubChem CID 176816174) has the molecular formula C24H48O8 and a molecular weight of 464.64 g/mol. Its IUPAC name is 10,13-dihydroxy-9,12-bis(2-hydroxypropoxy)octadecanoic acid.

Molecular Properties

Compound Name10,13-dihydroxy-9,12-bis(2-hydroxypropoxy)octadecanoic acid
PubChem CID176816174
Molecular FormulaC24H48O8
Molecular Weight464.64 g/mol
Exact Mass464.33
IUPAC Name10,13-dihydroxy-9,12-bis(2-hydroxypropoxy)octadecanoic acid
SMILESCCCCCC(O)C(CC(O)C(CCCCCCCC(=O)O)OCC(C)O)OCC(C)O
InChIInChI=1S/C24H48O8/c1-4-5-9-12-20(27)23(32-17-19(3)26)15-21(28)22(31-16-18(2)25)13-10-7-6-8-11-14-24(29)30/h18-23,25-28H,4-17H2,1-3H3,(H,29,30)
InChIKeyZPDYESVOGXEZLE-UHFFFAOYSA-N
XLogP3.03
TPSA136.68 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds22
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.64
LogP ≤ 53.03
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

10-decoxy-9-hydroxyoctadecanoic acid
CID 150670526
2-(2-hydroxypropoxy)propan-1-ol;pentadecanoic acid
CID 121268166
(9S,10S)-9-acetyloxy-10-hydroxyoctadecanoic acid
CID 98092713
(7S,8S)-7,8-dihydroxytetradecanoic acid
CID 101332605
5-(1,3-dihydroxynonadecan-2-yloxy)pentanoic acid
CID 87317009
10-hydroxy-9-phosphonooxyoctadecanoic acid
CID 74089767
9-(2-hydroxypropoxycarbonyl)heptadecanoic acid
CID 18354793
8-methylhexadecanoic acid
CID 5312298
11-methylnonadecanoic acid
CID 52921772
7-methyloctadecanoic acid;8-methyloctadecanoic acid
CID 157148422
(6S)-6-methyltetradecanoic acid
CID 95858653
12-methylicosanoic acid
CID 15736271

Frequently Asked Questions

What is the IUPAC name of 10,13-dihydroxy-9,12-bis(2-hydroxypropoxy)octadecanoic acid?
The IUPAC name of 10,13-dihydroxy-9,12-bis(2-hydroxypropoxy)octadecanoic acid (CID 176816174) is 10,13-dihydroxy-9,12-bis(2-hydroxypropoxy)octadecanoic acid.
What is the SMILES notation for 10,13-dihydroxy-9,12-bis(2-hydroxypropoxy)octadecanoic acid?
The canonical SMILES for 10,13-dihydroxy-9,12-bis(2-hydroxypropoxy)octadecanoic acid is CCCCCC(O)C(CC(O)C(CCCCCCCC(=O)O)OCC(C)O)OCC(C)O.
What is the InChIKey of 10,13-dihydroxy-9,12-bis(2-hydroxypropoxy)octadecanoic acid?
The InChIKey is ZPDYESVOGXEZLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H48O8/c1-4-5-9-12-20(27)23(32-17-19(3)26)15-21(28)22(31-16-18(2)25)13-10-7-6-8-11-14-24(29)30/h18-23,25-28H,4-17H2,1-3H3,(H,29,30).
What are the key properties of 10,13-dihydroxy-9,12-bis(2-hydroxypropoxy)octadecanoic acid?
10,13-dihydroxy-9,12-bis(2-hydroxypropoxy)octadecanoic acid has a molecular weight of 464.64 g/mol, XLogP of 3.03, 22 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 10,13-dihydroxy-9,12-bis(2-hydroxypropoxy)octadecanoic acid is sourced from PubChem (CID 176816174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).