2-[2-(1-carboxyethoxy)-2-oxoethyl]-2-(2-propanoyloxyacetyl)oxybutanedioic acid

C14H18O12 — CID 174820107

IUPAC2-[2-(1-carboxyethoxy)-2-oxoethyl]-2-(2-propanoyloxyacetyl)oxybutanedioic acid
SMILESCCC(=O)OCC(=O)OC(CC(=O)O)(CC(=O)OC(C)C(=O)O)C(=O)O
InChIInChI=1S/C14H18O12/c1-3-9(17)24-6-11(19)26-14(13(22)23,4-8(15)16)5-10(18)25-7(2)12(20)21/h7H,3-6H2,1-2H3,(H,15,16)(H,20,21)(H,22,23)
InChIKeyLYANPDPXJYXTPF-UHFFFAOYSA-N
MW378.29 g/mol
LogP-0.81
Rot. Bonds11

About 2-[2-(1-carboxyethoxy)-2-oxoethyl]-2-(2-propanoyloxyacetyl)oxybutanedioic acid

2-[2-(1-carboxyethoxy)-2-oxoethyl]-2-(2-propanoyloxyacetyl)oxybutanedioic acid (PubChem CID 174820107) has the molecular formula C14H18O12 and a molecular weight of 378.29 g/mol. Its IUPAC name is 2-[2-(1-carboxyethoxy)-2-oxoethyl]-2-(2-propanoyloxyacetyl)oxybutanedioic acid.

Molecular Properties

Compound Name2-[2-(1-carboxyethoxy)-2-oxoethyl]-2-(2-propanoyloxyacetyl)oxybutanedioic acid
PubChem CID174820107
Molecular FormulaC14H18O12
Molecular Weight378.29 g/mol
Exact Mass378.08
IUPAC Name2-[2-(1-carboxyethoxy)-2-oxoethyl]-2-(2-propanoyloxyacetyl)oxybutanedioic acid
SMILESCCC(=O)OCC(=O)OC(CC(=O)O)(CC(=O)OC(C)C(=O)O)C(=O)O
InChIInChI=1S/C14H18O12/c1-3-9(17)24-6-11(19)26-14(13(22)23,4-8(15)16)5-10(18)25-7(2)12(20)21/h7H,3-6H2,1-2H3,(H,15,16)(H,20,21)(H,22,23)
InChIKeyLYANPDPXJYXTPF-UHFFFAOYSA-N
XLogP-0.81
TPSA190.80 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.29
LogP ≤ 5-0.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Related Compounds

2-[3-methyl-2,2-di(propan-2-yl)butanoyl]oxypropane-1,2,3-tricarboxylic acid
CID 87719277
2-[(3S)-3-amino-4-oxo-4-(1,2,3-tricarboxypropan-2-yloxy)butanoyl]oxypropane-1,2,3-tricarboxylic acid
CID 174924101
2-[2-[2-[3-[1-(1-carboxyethoxy)-1-oxopropan-2-yl]oxycarbonyl-5-[1-[1-(1-carboxyethoxy)-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl]oxy-3-hydroxy-5-oxopentanoyl]oxypropanoyloxy]propanoyloxy]propanoic acid
CID 90348319
disodium;hydride;2-(1,2,3-tricarboxypropan-2-yloxycarbonyloxy)propane-1,2,3-tricarboxylic acid
CID 175275851
2-[2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropanoyloxy]propane-1,2,3-tricarboxylic acid
CID 89266999
2-[3-carboxy-5-[4-[3-carboxy-3-hydroxy-5-oxo-5-(1,2,3-tricarboxypropan-2-yloxy)pentanoyl]oxy-2,3-dihydroxy-4-oxobutanoyl]oxy-3-hydroxy-5-oxopentanoyl]oxypropane-1,2,3-tricarboxylic acid
CID 174491030
potassium;2-acetyloxypropane-1,2,3-tricarboxylic acid;hydride
CID 175386311
(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-butanoyloxypropanoyl]oxypropanoyl]oxypropanoyl]oxypropanoic acid
CID 153317777
tripotassium;2-[3,4-dicarboxy-3-(3,4-dicarboxy-3-hydroxybutanoyl)oxybutanoyl]oxypropane-1,2,3-tricarboxylic acid;hydride;hydrate
CID 173231749
2-[2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetyl]oxypropane-1,2,3-tricarboxylic acid;tris(N,N-diethylethanamine)
CID 173169029
disodium;hydride;2-[4-oxo-3-sulfo-4-(1,2,3-tricarboxypropan-2-yloxy)butanoyl]oxypropane-1,2,3-tricarboxylic acid
CID 174883188
Sodium stearoyllactate
CID 87913841

Frequently Asked Questions

What is the IUPAC name of 2-[2-(1-carboxyethoxy)-2-oxoethyl]-2-(2-propanoyloxyacetyl)oxybutanedioic acid?
The IUPAC name of 2-[2-(1-carboxyethoxy)-2-oxoethyl]-2-(2-propanoyloxyacetyl)oxybutanedioic acid (CID 174820107) is 2-[2-(1-carboxyethoxy)-2-oxoethyl]-2-(2-propanoyloxyacetyl)oxybutanedioic acid.
What is the SMILES notation for 2-[2-(1-carboxyethoxy)-2-oxoethyl]-2-(2-propanoyloxyacetyl)oxybutanedioic acid?
The canonical SMILES for 2-[2-(1-carboxyethoxy)-2-oxoethyl]-2-(2-propanoyloxyacetyl)oxybutanedioic acid is CCC(=O)OCC(=O)OC(CC(=O)O)(CC(=O)OC(C)C(=O)O)C(=O)O.
What is the InChIKey of 2-[2-(1-carboxyethoxy)-2-oxoethyl]-2-(2-propanoyloxyacetyl)oxybutanedioic acid?
The InChIKey is LYANPDPXJYXTPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O12/c1-3-9(17)24-6-11(19)26-14(13(22)23,4-8(15)16)5-10(18)25-7(2)12(20)21/h7H,3-6H2,1-2H3,(H,15,16)(H,20,21)(H,22,23).
What are the key properties of 2-[2-(1-carboxyethoxy)-2-oxoethyl]-2-(2-propanoyloxyacetyl)oxybutanedioic acid?
2-[2-(1-carboxyethoxy)-2-oxoethyl]-2-(2-propanoyloxyacetyl)oxybutanedioic acid has a molecular weight of 378.29 g/mol, XLogP of -0.81, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1-carboxyethoxy)-2-oxoethyl]-2-(2-propanoyloxyacetyl)oxybutanedioic acid is sourced from PubChem (CID 174820107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).