2-hydroxyoctadecanoic acid;octan-3-yl 2-hydroxyoctadecanoate

C44H88O6 — CID 158065862

IUPAC2-hydroxyoctadecanoic acid;octan-3-yl 2-hydroxyoctadecanoate
SMILESCCCCCCCCCCCCCCCCC(O)C(=O)O.CCCCCCCCCCCCCCCCC(O)C(=O)OC(CC)CCCCC
InChIInChI=1S/C26H52O3.C18H36O3/c1-4-7-9-10-11-12-13-14-15-16-17-18-19-21-23-25(27)26(28)29-24(6-3)22-20-8-5-2;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(19)18(20)21/h24-25,27H,4-23H2,1-3H3;17,19H,2-16H2,1H3,(H,20,21)
InChIKeyFLFFOSJIRLSLAK-UHFFFAOYSA-N
MW713.18 g/mol
LogP13.42
Rot. Bonds38

About 2-hydroxyoctadecanoic acid;octan-3-yl 2-hydroxyoctadecanoate

2-hydroxyoctadecanoic acid;octan-3-yl 2-hydroxyoctadecanoate (PubChem CID 158065862) has the molecular formula C44H88O6 and a molecular weight of 713.18 g/mol. Its IUPAC name is 2-hydroxyoctadecanoic acid;octan-3-yl 2-hydroxyoctadecanoate.

Molecular Properties

Compound Name2-hydroxyoctadecanoic acid;octan-3-yl 2-hydroxyoctadecanoate
PubChem CID158065862
Molecular FormulaC44H88O6
Molecular Weight713.18 g/mol
Exact Mass712.66
IUPAC Name2-hydroxyoctadecanoic acid;octan-3-yl 2-hydroxyoctadecanoate
SMILESCCCCCCCCCCCCCCCCC(O)C(=O)O.CCCCCCCCCCCCCCCCC(O)C(=O)OC(CC)CCCCC
InChIInChI=1S/C26H52O3.C18H36O3/c1-4-7-9-10-11-12-13-14-15-16-17-18-19-21-23-25(27)26(28)29-24(6-3)22-20-8-5-2;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(19)18(20)21/h24-25,27H,4-23H2,1-3H3;17,19H,2-16H2,1H3,(H,20,21)
InChIKeyFLFFOSJIRLSLAK-UHFFFAOYSA-N
XLogP13.42
TPSA104.06 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds38
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500713.18
LogP ≤ 513.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ditetradecan-3-yl 2-hydroxybutanedioate
CID 142738536
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-(2-hydroxyoctanoyloxy)decanoic acid
CID 57111735
2-(2-hydroxyhexadecanoyloxy)hexadecanoic acid
CID 54201364
nonan-3-yl 2-methylpropanoate
CID 141408471
henicosan-3-yl hydrogen carbonate
CID 87300438
sodium;hydride;2-hydroxynonanoic acid
CID 175073840

Frequently Asked Questions

What is the IUPAC name of 2-hydroxyoctadecanoic acid;octan-3-yl 2-hydroxyoctadecanoate?
The IUPAC name of 2-hydroxyoctadecanoic acid;octan-3-yl 2-hydroxyoctadecanoate (CID 158065862) is 2-hydroxyoctadecanoic acid;octan-3-yl 2-hydroxyoctadecanoate.
What is the SMILES notation for 2-hydroxyoctadecanoic acid;octan-3-yl 2-hydroxyoctadecanoate?
The canonical SMILES for 2-hydroxyoctadecanoic acid;octan-3-yl 2-hydroxyoctadecanoate is CCCCCCCCCCCCCCCCC(O)C(=O)O.CCCCCCCCCCCCCCCCC(O)C(=O)OC(CC)CCCCC.
What is the InChIKey of 2-hydroxyoctadecanoic acid;octan-3-yl 2-hydroxyoctadecanoate?
The InChIKey is FLFFOSJIRLSLAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H52O3.C18H36O3/c1-4-7-9-10-11-12-13-14-15-16-17-18-19-21-23-25(27)26(28)29-24(6-3)22-20-8-5-2;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(19)18(20)21/h24-25,27H,4-23H2,1-3H3;17,19H,2-16H2,1H3,(H,20,21).
What are the key properties of 2-hydroxyoctadecanoic acid;octan-3-yl 2-hydroxyoctadecanoate?
2-hydroxyoctadecanoic acid;octan-3-yl 2-hydroxyoctadecanoate has a molecular weight of 713.18 g/mol, XLogP of 13.42, 38 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxyoctadecanoic acid;octan-3-yl 2-hydroxyoctadecanoate is sourced from PubChem (CID 158065862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).