2,3-dihydroxypropanoyl 2,2-dihydroxyoctadecanoate

C21H40O7 — CID 87508128

IUPAC2,3-dihydroxypropanoyl 2,2-dihydroxyoctadecanoate
SMILESCCCCCCCCCCCCCCCCC(O)(O)C(=O)OC(=O)C(O)CO
InChIInChI=1S/C21H40O7/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21(26,27)20(25)28-19(24)18(23)17-22/h18,22-23,26-27H,2-17H2,1H3
InChIKeyPZODAIPJEGKCFS-UHFFFAOYSA-N
MW404.54 g/mol
LogP2.96
Rot. Bonds18

About 2,3-dihydroxypropanoyl 2,2-dihydroxyoctadecanoate

2,3-dihydroxypropanoyl 2,2-dihydroxyoctadecanoate (PubChem CID 87508128) has the molecular formula C21H40O7 and a molecular weight of 404.54 g/mol. Its IUPAC name is 2,3-dihydroxypropanoyl 2,2-dihydroxyoctadecanoate.

Molecular Properties

Compound Name2,3-dihydroxypropanoyl 2,2-dihydroxyoctadecanoate
PubChem CID87508128
Molecular FormulaC21H40O7
Molecular Weight404.54 g/mol
Exact Mass404.28
IUPAC Name2,3-dihydroxypropanoyl 2,2-dihydroxyoctadecanoate
SMILESCCCCCCCCCCCCCCCCC(O)(O)C(=O)OC(=O)C(O)CO
InChIInChI=1S/C21H40O7/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21(26,27)20(25)28-19(24)18(23)17-22/h18,22-23,26-27H,2-17H2,1H3
InChIKeyPZODAIPJEGKCFS-UHFFFAOYSA-N
XLogP2.96
TPSA124.29 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds18
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.54
LogP ≤ 52.96
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2,3-dihydroxypropanoyl 2,3-dihydroxy-2-(hydroxymethyl)octadecanoate
CID 139806240
2,3-dihydroxypropanoyl icosanoate
CID 89407188
2,3-dihydroxypropanoyl octanoate
CID 21150881
2,3-dihydroxypropanoyl dodecanoate;ethane-1,2-diol
CID 87655884
tetradecyl 2,3-dihydroxypropanoate
CID 23624049
tridecyl 2,3-dihydroxypropanoate
CID 141488973
2,3-dihydroxypropanoyl dodecanoate;propane-1,2-diol
CID 87907800
(2,3-dihydroxy-3-octylundecanoyl) 2,3-dihydroxy-3-octylundecanoate
CID 163230542
4-[4-(2,3-dihydroxypropanoyl)-1,2-dihydroxy-3-oxotridecan-4-yl]oxy-1,2,6,7-tetrahydroxy-4-nonylheptane-3,5-dione
CID 170693223
(2-heptoxy-3-hydroxypropanoyl) 2,3-dihydroxypropanoate
CID 141128540
2,3-dihydroxypropanoyl 2-(2,3-dihydroxypropanoyl)decanoate
CID 135377568
2,3-dihydroxypropanoyl 2-(1-hydroxyethyl)octadecanoate
CID 141494010

Frequently Asked Questions

What is the IUPAC name of 2,3-dihydroxypropanoyl 2,2-dihydroxyoctadecanoate?
The IUPAC name of 2,3-dihydroxypropanoyl 2,2-dihydroxyoctadecanoate (CID 87508128) is 2,3-dihydroxypropanoyl 2,2-dihydroxyoctadecanoate.
What is the SMILES notation for 2,3-dihydroxypropanoyl 2,2-dihydroxyoctadecanoate?
The canonical SMILES for 2,3-dihydroxypropanoyl 2,2-dihydroxyoctadecanoate is CCCCCCCCCCCCCCCCC(O)(O)C(=O)OC(=O)C(O)CO.
What is the InChIKey of 2,3-dihydroxypropanoyl 2,2-dihydroxyoctadecanoate?
The InChIKey is PZODAIPJEGKCFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H40O7/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21(26,27)20(25)28-19(24)18(23)17-22/h18,22-23,26-27H,2-17H2,1H3.
What are the key properties of 2,3-dihydroxypropanoyl 2,2-dihydroxyoctadecanoate?
2,3-dihydroxypropanoyl 2,2-dihydroxyoctadecanoate has a molecular weight of 404.54 g/mol, XLogP of 2.96, 18 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydroxypropanoyl 2,2-dihydroxyoctadecanoate is sourced from PubChem (CID 87508128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).