2-ethoxybutanedioic acid;propane-1,2-diol

C9H18O7 — CID 87565430

IUPAC2-ethoxybutanedioic acid;propane-1,2-diol
SMILESCC(O)CO.CCOC(CC(=O)O)C(=O)O
InChIInChI=1S/C6H10O5.C3H8O2/c1-2-11-4(6(9)10)3-5(7)8;1-3(5)2-4/h4H,2-3H2,1H3,(H,7,8)(H,9,10);3-5H,2H2,1H3
InChIKeyWOZAJKWNHYTCLZ-UHFFFAOYSA-N
MW238.24 g/mol
LogP-0.69
Rot. Bonds6

About 2-ethoxybutanedioic acid;propane-1,2-diol

2-ethoxybutanedioic acid;propane-1,2-diol (PubChem CID 87565430) has the molecular formula C9H18O7 and a molecular weight of 238.24 g/mol. Its IUPAC name is 2-ethoxybutanedioic acid;propane-1,2-diol.

Molecular Properties

Compound Name2-ethoxybutanedioic acid;propane-1,2-diol
PubChem CID87565430
Molecular FormulaC9H18O7
Molecular Weight238.24 g/mol
Exact Mass238.11
IUPAC Name2-ethoxybutanedioic acid;propane-1,2-diol
SMILESCC(O)CO.CCOC(CC(=O)O)C(=O)O
InChIInChI=1S/C6H10O5.C3H8O2/c1-2-11-4(6(9)10)3-5(7)8;1-3(5)2-4/h4H,2-3H2,1H3,(H,7,8)(H,9,10);3-5H,2H2,1H3
InChIKeyWOZAJKWNHYTCLZ-UHFFFAOYSA-N
XLogP-0.69
TPSA124.29 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.24
LogP ≤ 5-0.69
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-2-ethoxybutanedioic acid
CID 101245963
propane-1,2-diol;2-propoxybutanedioic acid
CID 87565394
2-(2,2-diethoxyethoxy)butanedioic acid
CID 150684486
2-(2-deuterioethoxy)butanedioic acid
CID 175726030
3-ethoxybutanoic acid
CID 20508399
azane;propane-1,2-diol;propanoic acid
CID 175501884
2-ethoxy-3-(3-hydroxy-2-methylpropyl)sulfanylpropanoic acid
CID 66103885
2-hydroxypropanoic acid;propane-1,2-diol
CID 87142668
2-(aminomethoxy)butanedioic acid
CID 174248592
ethoxyethane;3-hydroxybutanoic acid
CID 86729964
CID 159903683
CID 159903683
carbonic acid;(2S)-propane-1,2-diol
CID 70700046

Frequently Asked Questions

What is the IUPAC name of 2-ethoxybutanedioic acid;propane-1,2-diol?
The IUPAC name of 2-ethoxybutanedioic acid;propane-1,2-diol (CID 87565430) is 2-ethoxybutanedioic acid;propane-1,2-diol.
What is the SMILES notation for 2-ethoxybutanedioic acid;propane-1,2-diol?
The canonical SMILES for 2-ethoxybutanedioic acid;propane-1,2-diol is CC(O)CO.CCOC(CC(=O)O)C(=O)O.
What is the InChIKey of 2-ethoxybutanedioic acid;propane-1,2-diol?
The InChIKey is WOZAJKWNHYTCLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10O5.C3H8O2/c1-2-11-4(6(9)10)3-5(7)8;1-3(5)2-4/h4H,2-3H2,1H3,(H,7,8)(H,9,10);3-5H,2H2,1H3.
What are the key properties of 2-ethoxybutanedioic acid;propane-1,2-diol?
2-ethoxybutanedioic acid;propane-1,2-diol has a molecular weight of 238.24 g/mol, XLogP of -0.69, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxybutanedioic acid;propane-1,2-diol is sourced from PubChem (CID 87565430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).