3-(2,3-dihydroxypropanoyloxycarbonyl)-3-hydroxy-5-octadecanoyloxy-5-oxopentanoate

C27H45O11- — CID 20549528

IUPAC3-(2,3-dihydroxypropanoyloxycarbonyl)-3-hydroxy-5-octadecanoyloxy-5-oxopentanoate
SMILESCCCCCCCCCCCCCCCCCC(=O)OC(=O)CC(O)(CC(=O)[O-])C(=O)OC(=O)C(O)CO
InChIInChI=1S/C27H46O11/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23(32)37-24(33)19-27(36,18-22(30)31)26(35)38-25(34)21(29)20-28/h21,28-29,36H,2-20H2,1H3,(H,30,31)/p-1
InChIKeyVBMLQHOIPLINRB-UHFFFAOYSA-M
MW545.65 g/mol
LogP2.00
Rot. Bonds23

About 3-(2,3-dihydroxypropanoyloxycarbonyl)-3-hydroxy-5-octadecanoyloxy-5-oxopentanoate

3-(2,3-dihydroxypropanoyloxycarbonyl)-3-hydroxy-5-octadecanoyloxy-5-oxopentanoate (PubChem CID 20549528) has the molecular formula C27H45O11- and a molecular weight of 545.65 g/mol. Its IUPAC name is 3-(2,3-dihydroxypropanoyloxycarbonyl)-3-hydroxy-5-octadecanoyloxy-5-oxopentanoate.

Molecular Properties

Compound Name3-(2,3-dihydroxypropanoyloxycarbonyl)-3-hydroxy-5-octadecanoyloxy-5-oxopentanoate
PubChem CID20549528
Molecular FormulaC27H45O11-
Molecular Weight545.65 g/mol
Exact Mass545.30
IUPAC Name3-(2,3-dihydroxypropanoyloxycarbonyl)-3-hydroxy-5-octadecanoyloxy-5-oxopentanoate
SMILESCCCCCCCCCCCCCCCCCC(=O)OC(=O)CC(O)(CC(=O)[O-])C(=O)OC(=O)C(O)CO
InChIInChI=1S/C27H46O11/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23(32)37-24(33)19-27(36,18-22(30)31)26(35)38-25(34)21(29)20-28/h21,28-29,36H,2-20H2,1H3,(H,30,31)/p-1
InChIKeyVBMLQHOIPLINRB-UHFFFAOYSA-M
XLogP2.00
TPSA187.56 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds23
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.65
LogP ≤ 52.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

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 icosanoate
CID 89407188
2,3-dihydroxypropanoyl octanoate
CID 21150881
2,3-dihydroxypropanoyl dodecanoate;ethane-1,2-diol
CID 87655884
2,3-dihydroxypropanoyl dodecanoate;propane-1,2-diol
CID 87907800
2,3-dihydroxypropanoyl octadecanoate;prop-1-ene
CID 155355404
2-[2-(2,3-dihydroxypropoxy)-2-oxoethyl]-2-hydroxy-4-octadecanoyloxy-4-oxobutanoic acid;2-hydroxypropane-1,2,3-tricarboxylic acid
CID 174625031
dioctadecanoyl 2-hydroxybutanedioate
CID 57481136
2,3-dihydroxypropanoyl 2,2-dihydroxyoctadecanoate
CID 87508128
2-(2-hexanoyloxy-2-oxoethyl)-2-hydroxy-4-oxo-4-undecoxybutanoic acid
CID 121388050
disodium;butanedioate;dodecanoyl dodecanoate
CID 161238942
dodecanoyl dodecanoate;ethanol
CID 157135932
henicosanoyl docosanoate
CID 175302110

Frequently Asked Questions

What is the IUPAC name of 3-(2,3-dihydroxypropanoyloxycarbonyl)-3-hydroxy-5-octadecanoyloxy-5-oxopentanoate?
The IUPAC name of 3-(2,3-dihydroxypropanoyloxycarbonyl)-3-hydroxy-5-octadecanoyloxy-5-oxopentanoate (CID 20549528) is 3-(2,3-dihydroxypropanoyloxycarbonyl)-3-hydroxy-5-octadecanoyloxy-5-oxopentanoate.
What is the SMILES notation for 3-(2,3-dihydroxypropanoyloxycarbonyl)-3-hydroxy-5-octadecanoyloxy-5-oxopentanoate?
The canonical SMILES for 3-(2,3-dihydroxypropanoyloxycarbonyl)-3-hydroxy-5-octadecanoyloxy-5-oxopentanoate is CCCCCCCCCCCCCCCCCC(=O)OC(=O)CC(O)(CC(=O)[O-])C(=O)OC(=O)C(O)CO.
What is the InChIKey of 3-(2,3-dihydroxypropanoyloxycarbonyl)-3-hydroxy-5-octadecanoyloxy-5-oxopentanoate?
The InChIKey is VBMLQHOIPLINRB-UHFFFAOYSA-M. The full InChI is InChI=1S/C27H46O11/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23(32)37-24(33)19-27(36,18-22(30)31)26(35)38-25(34)21(29)20-28/h21,28-29,36H,2-20H2,1H3,(H,30,31)/p-1.
What are the key properties of 3-(2,3-dihydroxypropanoyloxycarbonyl)-3-hydroxy-5-octadecanoyloxy-5-oxopentanoate?
3-(2,3-dihydroxypropanoyloxycarbonyl)-3-hydroxy-5-octadecanoyloxy-5-oxopentanoate has a molecular weight of 545.65 g/mol, XLogP of 2.00, 23 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3-dihydroxypropanoyloxycarbonyl)-3-hydroxy-5-octadecanoyloxy-5-oxopentanoate is sourced from PubChem (CID 20549528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).