2-hydroxypropane-1,2,3-tricarboxylic acid;2-hydroxypropanoyl 2-(2,3-dihydroxypropyl)dodecanoate

C24H42O13 — CID 87823806

IUPAC2-hydroxypropane-1,2,3-tricarboxylic acid;2-hydroxypropanoyl 2-(2,3-dihydroxypropyl)dodecanoate
SMILESCCCCCCCCCCC(CC(O)CO)C(=O)OC(=O)C(C)O.O=C(O)CC(O)(CC(=O)O)C(=O)O
InChIInChI=1S/C18H34O6.C6H8O7/c1-3-4-5-6-7-8-9-10-11-15(12-16(21)13-19)18(23)24-17(22)14(2)20;7-3(8)1-6(13,5(11)12)2-4(9)10/h14-16,19-21H,3-13H2,1-2H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)
InChIKeyISIFYXFGFCPIHW-UHFFFAOYSA-N
MW538.59 g/mol
LogP1.08
Rot. Bonds19

About 2-hydroxypropane-1,2,3-tricarboxylic acid;2-hydroxypropanoyl 2-(2,3-dihydroxypropyl)dodecanoate

2-hydroxypropane-1,2,3-tricarboxylic acid;2-hydroxypropanoyl 2-(2,3-dihydroxypropyl)dodecanoate (PubChem CID 87823806) has the molecular formula C24H42O13 and a molecular weight of 538.59 g/mol. Its IUPAC name is 2-hydroxypropane-1,2,3-tricarboxylic acid;2-hydroxypropanoyl 2-(2,3-dihydroxypropyl)dodecanoate.

Molecular Properties

Compound Name2-hydroxypropane-1,2,3-tricarboxylic acid;2-hydroxypropanoyl 2-(2,3-dihydroxypropyl)dodecanoate
PubChem CID87823806
Molecular FormulaC24H42O13
Molecular Weight538.59 g/mol
Exact Mass538.26
IUPAC Name2-hydroxypropane-1,2,3-tricarboxylic acid;2-hydroxypropanoyl 2-(2,3-dihydroxypropyl)dodecanoate
SMILESCCCCCCCCCCC(CC(O)CO)C(=O)OC(=O)C(C)O.O=C(O)CC(O)(CC(=O)O)C(=O)O
InChIInChI=1S/C18H34O6.C6H8O7/c1-3-4-5-6-7-8-9-10-11-15(12-16(21)13-19)18(23)24-17(22)14(2)20;7-3(8)1-6(13,5(11)12)2-4(9)10/h14-16,19-21H,3-13H2,1-2H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)
InChIKeyISIFYXFGFCPIHW-UHFFFAOYSA-N
XLogP1.08
TPSA236.19 Ų
H-Bond Donors7
H-Bond Acceptors10
Rotatable Bonds19
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.59
LogP ≤ 51.08
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1010

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

heptane-1,2-diol;bis(2-hydroxypropane-1,2,3-tricarboxylic acid)
CID 87105338
acetyl 2-(2,3-dihydroxypropyl)octadecanoate
CID 91328519
2,3-dihydroxypropyl 2-hydroxypropanoate;2-hydroxypropane-1,2,3-tricarboxylic acid
CID 175806605
2-[2-(2,3-dihydroxypropoxy)-2-oxoethyl]-2-hydroxy-4-octadecanoyloxy-4-oxobutanoic acid;2-hydroxypropane-1,2,3-tricarboxylic acid
CID 174625031
2-hexyldecanoic acid;2-(2-hydroperoxy-2-oxoethyl)-2-hydroxybutanedioic acid
CID 170160343
2-hydroxy-2-[2-(3-hydroxyoctoxy)-2-oxoethyl]butanedioic acid
CID 90961121
ethyl 2-(2,3-dihydroxypropyl)hexanoate
CID 67260046
ethanol;2-hydroxypropane-1,2,3-tricarboxylic acid;propane-1,2,3-triol
CID 159368405
2-(2,3-dihydroxypropyl)decanoic acid;2,3-dihydroxypropyl octanoate
CID 175690689
2,3-dihydroxypropyl octanoate;2-(2,3-dihydroxypropyl)octanoic acid
CID 157476858
2-(1,2-dihydroxynonadecan-4-yl)propane-1,2,3-tricarboxylic acid
CID 88540832
2-[2-(6-butyldecoxy)-2-oxoethyl]-2-hydroxybutanedioic acid
CID 167434714

Frequently Asked Questions

What is the IUPAC name of 2-hydroxypropane-1,2,3-tricarboxylic acid;2-hydroxypropanoyl 2-(2,3-dihydroxypropyl)dodecanoate?
The IUPAC name of 2-hydroxypropane-1,2,3-tricarboxylic acid;2-hydroxypropanoyl 2-(2,3-dihydroxypropyl)dodecanoate (CID 87823806) is 2-hydroxypropane-1,2,3-tricarboxylic acid;2-hydroxypropanoyl 2-(2,3-dihydroxypropyl)dodecanoate.
What is the SMILES notation for 2-hydroxypropane-1,2,3-tricarboxylic acid;2-hydroxypropanoyl 2-(2,3-dihydroxypropyl)dodecanoate?
The canonical SMILES for 2-hydroxypropane-1,2,3-tricarboxylic acid;2-hydroxypropanoyl 2-(2,3-dihydroxypropyl)dodecanoate is CCCCCCCCCCC(CC(O)CO)C(=O)OC(=O)C(C)O.O=C(O)CC(O)(CC(=O)O)C(=O)O.
What is the InChIKey of 2-hydroxypropane-1,2,3-tricarboxylic acid;2-hydroxypropanoyl 2-(2,3-dihydroxypropyl)dodecanoate?
The InChIKey is ISIFYXFGFCPIHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H34O6.C6H8O7/c1-3-4-5-6-7-8-9-10-11-15(12-16(21)13-19)18(23)24-17(22)14(2)20;7-3(8)1-6(13,5(11)12)2-4(9)10/h14-16,19-21H,3-13H2,1-2H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12).
What are the key properties of 2-hydroxypropane-1,2,3-tricarboxylic acid;2-hydroxypropanoyl 2-(2,3-dihydroxypropyl)dodecanoate?
2-hydroxypropane-1,2,3-tricarboxylic acid;2-hydroxypropanoyl 2-(2,3-dihydroxypropyl)dodecanoate has a molecular weight of 538.59 g/mol, XLogP of 1.08, 19 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxypropane-1,2,3-tricarboxylic acid;2-hydroxypropanoyl 2-(2,3-dihydroxypropyl)dodecanoate is sourced from PubChem (CID 87823806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).