2,3-dihydroxypropanoyl 2,3-dihydroxy-2-(hydroxymethyl)octadecanoate

C22H42O8 — CID 139806240

IUPAC2,3-dihydroxypropanoyl 2,3-dihydroxy-2-(hydroxymethyl)octadecanoate
SMILESCCCCCCCCCCCCCCCC(O)C(O)(CO)C(=O)OC(=O)C(O)CO
InChIInChI=1S/C22H42O8/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19(26)22(29,17-24)21(28)30-20(27)18(25)16-23/h18-19,23-26,29H,2-17H2,1H3
InChIKeyILPLQQKTVGCGON-UHFFFAOYSA-N
MW434.57 g/mol
LogP1.98
Rot. Bonds19

About 2,3-dihydroxypropanoyl 2,3-dihydroxy-2-(hydroxymethyl)octadecanoate

2,3-dihydroxypropanoyl 2,3-dihydroxy-2-(hydroxymethyl)octadecanoate (PubChem CID 139806240) has the molecular formula C22H42O8 and a molecular weight of 434.57 g/mol. Its IUPAC name is 2,3-dihydroxypropanoyl 2,3-dihydroxy-2-(hydroxymethyl)octadecanoate.

Molecular Properties

Compound Name2,3-dihydroxypropanoyl 2,3-dihydroxy-2-(hydroxymethyl)octadecanoate
PubChem CID139806240
Molecular FormulaC22H42O8
Molecular Weight434.57 g/mol
Exact Mass434.29
IUPAC Name2,3-dihydroxypropanoyl 2,3-dihydroxy-2-(hydroxymethyl)octadecanoate
SMILESCCCCCCCCCCCCCCCC(O)C(O)(CO)C(=O)OC(=O)C(O)CO
InChIInChI=1S/C22H42O8/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19(26)22(29,17-24)21(28)30-20(27)18(25)16-23/h18-19,23-26,29H,2-17H2,1H3
InChIKeyILPLQQKTVGCGON-UHFFFAOYSA-N
XLogP1.98
TPSA144.52 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds19
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.57
LogP ≤ 51.98
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

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-dihydroxyoctadecanoate
CID 87508128
(2-ethyl-2,3-dihydroxynonanoyl) docosanoate
CID 87792314
2,3-dihydroxypropanoyl 2-(2,3-dihydroxypropanoyl)decanoate
CID 135377568
2,3-dihydroxypropanoyl 2-(1-hydroxyethyl)octadecanoate
CID 141494010
2,3-dihydroxypropanoyl 3-heptylundecanoate
CID 172558943
2,3-dihydroxypropanoyl icosanoate
CID 89407188
2,3-dihydroxypropanoyl octanoate
CID 21150881
2,3-dihydroxypropanoyl dodecanoate;ethane-1,2-diol
CID 87655884
2,3-dihydroxypropanoyl octadecanoate;prop-1-ene
CID 155355404
tetradecyl 2,3-dihydroxypropanoate
CID 23624049
tridecyl 2,3-dihydroxypropanoate
CID 141488973
2,3-dihydroxypropanoyl dodecanoate;propane-1,2-diol
CID 87907800

Frequently Asked Questions

What is the IUPAC name of 2,3-dihydroxypropanoyl 2,3-dihydroxy-2-(hydroxymethyl)octadecanoate?
The IUPAC name of 2,3-dihydroxypropanoyl 2,3-dihydroxy-2-(hydroxymethyl)octadecanoate (CID 139806240) is 2,3-dihydroxypropanoyl 2,3-dihydroxy-2-(hydroxymethyl)octadecanoate.
What is the SMILES notation for 2,3-dihydroxypropanoyl 2,3-dihydroxy-2-(hydroxymethyl)octadecanoate?
The canonical SMILES for 2,3-dihydroxypropanoyl 2,3-dihydroxy-2-(hydroxymethyl)octadecanoate is CCCCCCCCCCCCCCCC(O)C(O)(CO)C(=O)OC(=O)C(O)CO.
What is the InChIKey of 2,3-dihydroxypropanoyl 2,3-dihydroxy-2-(hydroxymethyl)octadecanoate?
The InChIKey is ILPLQQKTVGCGON-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H42O8/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19(26)22(29,17-24)21(28)30-20(27)18(25)16-23/h18-19,23-26,29H,2-17H2,1H3.
What are the key properties of 2,3-dihydroxypropanoyl 2,3-dihydroxy-2-(hydroxymethyl)octadecanoate?
2,3-dihydroxypropanoyl 2,3-dihydroxy-2-(hydroxymethyl)octadecanoate has a molecular weight of 434.57 g/mol, XLogP of 1.98, 19 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydroxypropanoyl 2,3-dihydroxy-2-(hydroxymethyl)octadecanoate is sourced from PubChem (CID 139806240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).