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

C10H20O7 — CID 87565394

IUPACpropane-1,2-diol;2-propoxybutanedioic acid
SMILESCC(O)CO.CCCOC(CC(=O)O)C(=O)O
InChIInChI=1S/C7H12O5.C3H8O2/c1-2-3-12-5(7(10)11)4-6(8)9;1-3(5)2-4/h5H,2-4H2,1H3,(H,8,9)(H,10,11);3-5H,2H2,1H3
InChIKeySEVMHHLYPREGHC-UHFFFAOYSA-N
MW252.26 g/mol
LogP-0.30
Rot. Bonds7

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

propane-1,2-diol;2-propoxybutanedioic acid (PubChem CID 87565394) has the molecular formula C10H20O7 and a molecular weight of 252.26 g/mol. Its IUPAC name is propane-1,2-diol;2-propoxybutanedioic acid.

Molecular Properties

Compound Namepropane-1,2-diol;2-propoxybutanedioic acid
PubChem CID87565394
Molecular FormulaC10H20O7
Molecular Weight252.26 g/mol
Exact Mass252.12
IUPAC Namepropane-1,2-diol;2-propoxybutanedioic acid
SMILESCC(O)CO.CCCOC(CC(=O)O)C(=O)O
InChIInChI=1S/C7H12O5.C3H8O2/c1-2-3-12-5(7(10)11)4-6(8)9;1-3(5)2-4/h5H,2-4H2,1H3,(H,8,9)(H,10,11);3-5H,2H2,1H3
InChIKeySEVMHHLYPREGHC-UHFFFAOYSA-N
XLogP-0.30
TPSA124.29 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.26
LogP ≤ 5-0.30
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

2-ethoxybutanedioic acid;propane-1,2-diol
CID 87565430
3-hydroxy-2-propoxypropanoic acid
CID 87915368
2-nonadecoxybutanedioic acid
CID 122611322
(2R)-2-ethoxybutanedioic acid
CID 101245963
2-butoxybutanedioic acid;4-[4-(4-hydroxybutoxy)butoxy]butan-1-ol
CID 87565763
2-butoxybutanedioic acid;2-[2-(2-hydroxyethoxy)ethoxy]ethanol
CID 87566877
2-[2-[2-(1,2-dicarboxyethoxy)ethyl-methylamino]ethoxy]butanedioic acid
CID 18506229
2-(1-carboxyethoxy)butanedioic acid
CID 18176039
azane;propane-1,2-diol;propanoic acid
CID 175501884
2-(2,2-diethoxyethoxy)butanedioic acid
CID 150684486
2-hydroxybutanedioic acid;2-[2-(2-hydroxypropoxy)propoxy]propan-1-ol;1-[1-(1-propoxypropan-2-yloxy)propan-2-yloxy]propan-2-ol
CID 87459126
2-hydroxypropanoic acid;propane-1,2-diol
CID 87142668

Frequently Asked Questions

What is the IUPAC name of propane-1,2-diol;2-propoxybutanedioic acid?
The IUPAC name of propane-1,2-diol;2-propoxybutanedioic acid (CID 87565394) is propane-1,2-diol;2-propoxybutanedioic acid.
What is the SMILES notation for propane-1,2-diol;2-propoxybutanedioic acid?
The canonical SMILES for propane-1,2-diol;2-propoxybutanedioic acid is CC(O)CO.CCCOC(CC(=O)O)C(=O)O.
What is the InChIKey of propane-1,2-diol;2-propoxybutanedioic acid?
The InChIKey is SEVMHHLYPREGHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O5.C3H8O2/c1-2-3-12-5(7(10)11)4-6(8)9;1-3(5)2-4/h5H,2-4H2,1H3,(H,8,9)(H,10,11);3-5H,2H2,1H3.
What are the key properties of propane-1,2-diol;2-propoxybutanedioic acid?
propane-1,2-diol;2-propoxybutanedioic acid has a molecular weight of 252.26 g/mol, XLogP of -0.30, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propane-1,2-diol;2-propoxybutanedioic acid is sourced from PubChem (CID 87565394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).