(2R,3R)-2,3-di(decanoyl)-2,3-dihydroxybutanedioic acid

C24H42O8 — CID 139659020

IUPAC(2R,3R)-2,3-di(decanoyl)-2,3-dihydroxybutanedioic acid
SMILESCCCCCCCCCC(=O)[C@@](O)(C(=O)O)[C@](O)(C(=O)O)C(=O)CCCCCCCCC
InChIInChI=1S/C24H42O8/c1-3-5-7-9-11-13-15-17-19(25)23(31,21(27)28)24(32,22(29)30)20(26)18-16-14-12-10-8-6-4-2/h31-32H,3-18H2,1-2H3,(H,27,28)(H,29,30)/t23-,24-/m1/s1
InChIKeyCVBGOTFNEZRFAQ-DNQXCXABSA-N
MW458.59 g/mol
LogP4.04
Rot. Bonds21

About (2R,3R)-2,3-di(decanoyl)-2,3-dihydroxybutanedioic acid

(2R,3R)-2,3-di(decanoyl)-2,3-dihydroxybutanedioic acid (PubChem CID 139659020) has the molecular formula C24H42O8 and a molecular weight of 458.59 g/mol. Its IUPAC name is (2R,3R)-2,3-di(decanoyl)-2,3-dihydroxybutanedioic acid.

Molecular Properties

Compound Name(2R,3R)-2,3-di(decanoyl)-2,3-dihydroxybutanedioic acid
PubChem CID139659020
Molecular FormulaC24H42O8
Molecular Weight458.59 g/mol
Exact Mass458.29
IUPAC Name(2R,3R)-2,3-di(decanoyl)-2,3-dihydroxybutanedioic acid
SMILESCCCCCCCCCC(=O)[C@@](O)(C(=O)O)[C@](O)(C(=O)O)C(=O)CCCCCCCCC
InChIInChI=1S/C24H42O8/c1-3-5-7-9-11-13-15-17-19(25)23(31,21(27)28)24(32,22(29)30)20(26)18-16-14-12-10-8-6-4-2/h31-32H,3-18H2,1-2H3,(H,27,28)(H,29,30)/t23-,24-/m1/s1
InChIKeyCVBGOTFNEZRFAQ-DNQXCXABSA-N
XLogP4.04
TPSA149.20 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds21
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.59
LogP ≤ 54.04
H-Bond Donors ≤ 54
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

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11-decanoyl-11,12-dihydroxy-12-(hydroxymethyl)docosane-10,13-dione
CID 87559489
16,17-dihydroxy-16-(hydroxymethyl)-17-pentadecanoyldotriacontane-15,18-dione
CID 87535938
diethyl 2,3-dihydroxy-2,3-di(octadecanoyl)butanedioate
CID 134229385
2-hydroxy-2-tetradecanoylbutanedioic acid
CID 19930694
2,3-dihydroxy-2,3-di(propanoyl)butanedioic acid
CID 22153533
15-hydroxy-15-(hydroxymethyl)nonacosane-14,16-dione
CID 87574450
3-ethyl-3-hydroxydecan-4-one
CID 103446891
2-hydroxypropane-1,2,3-tricarboxylic acid;octanoic acid
CID 161458349
19-(1,2-dihydroxy-3-oxohexan-2-yl)-19-hydroxyheptatriacontane-18,20-dione
CID 87339005
1,2-dihydroxy-2-(hydroxymethyl)hexacosan-3-one
CID 139653095

Frequently Asked Questions

What is the IUPAC name of (2R,3R)-2,3-di(decanoyl)-2,3-dihydroxybutanedioic acid?
The IUPAC name of (2R,3R)-2,3-di(decanoyl)-2,3-dihydroxybutanedioic acid (CID 139659020) is (2R,3R)-2,3-di(decanoyl)-2,3-dihydroxybutanedioic acid.
What is the SMILES notation for (2R,3R)-2,3-di(decanoyl)-2,3-dihydroxybutanedioic acid?
The canonical SMILES for (2R,3R)-2,3-di(decanoyl)-2,3-dihydroxybutanedioic acid is CCCCCCCCCC(=O)[C@@](O)(C(=O)O)[C@](O)(C(=O)O)C(=O)CCCCCCCCC.
What is the InChIKey of (2R,3R)-2,3-di(decanoyl)-2,3-dihydroxybutanedioic acid?
The InChIKey is CVBGOTFNEZRFAQ-DNQXCXABSA-N. The full InChI is InChI=1S/C24H42O8/c1-3-5-7-9-11-13-15-17-19(25)23(31,21(27)28)24(32,22(29)30)20(26)18-16-14-12-10-8-6-4-2/h31-32H,3-18H2,1-2H3,(H,27,28)(H,29,30)/t23-,24-/m1/s1.
What are the key properties of (2R,3R)-2,3-di(decanoyl)-2,3-dihydroxybutanedioic acid?
(2R,3R)-2,3-di(decanoyl)-2,3-dihydroxybutanedioic acid has a molecular weight of 458.59 g/mol, XLogP of 4.04, 21 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-2,3-di(decanoyl)-2,3-dihydroxybutanedioic acid is sourced from PubChem (CID 139659020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).