2-ethylpropanedioic acid;propane-1,2,3-triol

C8H16O7 — CID 174817695

IUPAC2-ethylpropanedioic acid;propane-1,2,3-triol
SMILESCCC(C(=O)O)C(=O)O.OCC(O)CO
InChIInChI=1S/C5H8O4.C3H8O3/c1-2-3(4(6)7)5(8)9;4-1-3(6)2-5/h3H,2H2,1H3,(H,6,7)(H,8,9);3-6H,1-2H2
InChIKeyPRLGNUKZFZQQIR-UHFFFAOYSA-N
MW224.21 g/mol
LogP-1.49
Rot. Bonds5

About 2-ethylpropanedioic acid;propane-1,2,3-triol

2-ethylpropanedioic acid;propane-1,2,3-triol (PubChem CID 174817695) has the molecular formula C8H16O7 and a molecular weight of 224.21 g/mol. Its IUPAC name is 2-ethylpropanedioic acid;propane-1,2,3-triol.

Molecular Properties

Compound Name2-ethylpropanedioic acid;propane-1,2,3-triol
PubChem CID174817695
Molecular FormulaC8H16O7
Molecular Weight224.21 g/mol
Exact Mass224.09
IUPAC Name2-ethylpropanedioic acid;propane-1,2,3-triol
SMILESCCC(C(=O)O)C(=O)O.OCC(O)CO
InChIInChI=1S/C5H8O4.C3H8O3/c1-2-3(4(6)7)5(8)9;4-1-3(6)2-5/h3H,2H2,1H3,(H,6,7)(H,8,9);3-6H,1-2H2
InChIKeyPRLGNUKZFZQQIR-UHFFFAOYSA-N
XLogP-1.49
TPSA135.29 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.21
LogP ≤ 5-1.49
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

butane-1,2-diol;2-hydroxypropanoic acid
CID 161003332
carbonic acid;2-hydroxypropanoic acid;propane-1,2,3-triol
CID 157221053
acetic acid;butane-1,2-diol
CID 71357816
potassium;sodium;2-ethylpropanedioic acid;hydride
CID 174967911
acetic acid;propane-1,2,3-triol;propan-2-one
CID 158983887
boric acid;(2R,3R)-2,3-dihydroxybutanedioic acid;propane-1,2,3-triol
CID 172857542
magnesium;butanoic acid;hydride;propane-1,2,3-triol
CID 175320082
acetic acid;ethane-1,2-diol;propane-1,2,3-triol
CID 174966848
bis(2-oxopropanoic acid);bis(propane-1,2,3-triol)
CID 175927088
ethanol;2-ethyl-3-oxobutanoic acid
CID 87682389
2-hexadecylicosanoic acid;propane-1,2,3-triol
CID 175484850
ethene;propane;propane-1,2,3-triol
CID 87089727

Frequently Asked Questions

What is the IUPAC name of 2-ethylpropanedioic acid;propane-1,2,3-triol?
The IUPAC name of 2-ethylpropanedioic acid;propane-1,2,3-triol (CID 174817695) is 2-ethylpropanedioic acid;propane-1,2,3-triol.
What is the SMILES notation for 2-ethylpropanedioic acid;propane-1,2,3-triol?
The canonical SMILES for 2-ethylpropanedioic acid;propane-1,2,3-triol is CCC(C(=O)O)C(=O)O.OCC(O)CO.
What is the InChIKey of 2-ethylpropanedioic acid;propane-1,2,3-triol?
The InChIKey is PRLGNUKZFZQQIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8O4.C3H8O3/c1-2-3(4(6)7)5(8)9;4-1-3(6)2-5/h3H,2H2,1H3,(H,6,7)(H,8,9);3-6H,1-2H2.
What are the key properties of 2-ethylpropanedioic acid;propane-1,2,3-triol?
2-ethylpropanedioic acid;propane-1,2,3-triol has a molecular weight of 224.21 g/mol, XLogP of -1.49, 5 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylpropanedioic acid;propane-1,2,3-triol is sourced from PubChem (CID 174817695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).