2,3-dihydroxypropanoyl 2-(1-hydroxyethyl)octadecanoate

C23H44O6 — CID 141494010

IUPAC2,3-dihydroxypropanoyl 2-(1-hydroxyethyl)octadecanoate
SMILESCCCCCCCCCCCCCCCCC(C(=O)OC(=O)C(O)CO)C(C)O
InChIInChI=1S/C23H44O6/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(19(2)25)22(27)29-23(28)21(26)18-24/h19-21,24-26H,3-18H2,1-2H3
InChIKeyOZVZFTMWZSJTKA-UHFFFAOYSA-N
MW416.60 g/mol
LogP4.28
Rot. Bonds19

About 2,3-dihydroxypropanoyl 2-(1-hydroxyethyl)octadecanoate

2,3-dihydroxypropanoyl 2-(1-hydroxyethyl)octadecanoate (PubChem CID 141494010) has the molecular formula C23H44O6 and a molecular weight of 416.60 g/mol. Its IUPAC name is 2,3-dihydroxypropanoyl 2-(1-hydroxyethyl)octadecanoate.

Molecular Properties

Compound Name2,3-dihydroxypropanoyl 2-(1-hydroxyethyl)octadecanoate
PubChem CID141494010
Molecular FormulaC23H44O6
Molecular Weight416.60 g/mol
Exact Mass416.31
IUPAC Name2,3-dihydroxypropanoyl 2-(1-hydroxyethyl)octadecanoate
SMILESCCCCCCCCCCCCCCCCC(C(=O)OC(=O)C(O)CO)C(C)O
InChIInChI=1S/C23H44O6/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(19(2)25)22(27)29-23(28)21(26)18-24/h19-21,24-26H,3-18H2,1-2H3
InChIKeyOZVZFTMWZSJTKA-UHFFFAOYSA-N
XLogP4.28
TPSA104.06 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds19
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.60
LogP ≤ 54.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

2,3-dihydroxypropanoyl 2-(2,3-dihydroxypropanoyl)decanoate
CID 135377568
bis(2,3-dihydroxypropanoyl) 2-[(7Z,10Z)-hexadeca-7,10-dienyl]-3-[(Z)-hexadec-7-enyl]butanedioate
CID 141133574
2,3-dihydroxypropanoyl 3-heptylundecanoate
CID 172558943
2,3-dihydroxypropanoyl icosanoate
CID 89407188
2,3-dihydroxypropanoyl octanoate
CID 21150881
2,3-dihydroxypropanoyl dodecanoate;propane-1,2-diol
CID 87907800
2-(1-hydroxyethyl)nonanoic acid
CID 87790479
(2-heptoxy-3-hydroxypropanoyl) 2,3-dihydroxypropanoate
CID 141128540
2,3-dihydroxypropanoyl 2,3-dihydroxy-2-(hydroxymethyl)octadecanoate
CID 139806240
2,3-dihydroxypropanoyl 2-hexyl-11-octanoyloxyundecanoate
CID 145194553
2,3-dihydroxypropanoyl dodecanoate;ethane-1,2-diol
CID 87655884
[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl] 2-hexyl-3-hydroxydecanoate
CID 87771097

Frequently Asked Questions

What is the IUPAC name of 2,3-dihydroxypropanoyl 2-(1-hydroxyethyl)octadecanoate?
The IUPAC name of 2,3-dihydroxypropanoyl 2-(1-hydroxyethyl)octadecanoate (CID 141494010) is 2,3-dihydroxypropanoyl 2-(1-hydroxyethyl)octadecanoate.
What is the SMILES notation for 2,3-dihydroxypropanoyl 2-(1-hydroxyethyl)octadecanoate?
The canonical SMILES for 2,3-dihydroxypropanoyl 2-(1-hydroxyethyl)octadecanoate is CCCCCCCCCCCCCCCCC(C(=O)OC(=O)C(O)CO)C(C)O.
What is the InChIKey of 2,3-dihydroxypropanoyl 2-(1-hydroxyethyl)octadecanoate?
The InChIKey is OZVZFTMWZSJTKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H44O6/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(19(2)25)22(27)29-23(28)21(26)18-24/h19-21,24-26H,3-18H2,1-2H3.
What are the key properties of 2,3-dihydroxypropanoyl 2-(1-hydroxyethyl)octadecanoate?
2,3-dihydroxypropanoyl 2-(1-hydroxyethyl)octadecanoate has a molecular weight of 416.60 g/mol, XLogP of 4.28, 19 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydroxypropanoyl 2-(1-hydroxyethyl)octadecanoate is sourced from PubChem (CID 141494010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).