3-ethoxycarbonyl-3-hydroxypentanedioic acid

C8H12O7 — CID 21154104

IUPAC3-ethoxycarbonyl-3-hydroxypentanedioic acid
SMILESCCOC(=O)C(O)(CC(=O)O)CC(=O)O
InChIInChI=1S/C8H12O7/c1-2-15-7(13)8(14,3-5(9)10)4-6(11)12/h14H,2-4H2,1H3,(H,9,10)(H,11,12)
InChIKeyXEPYYAIOLTWOON-UHFFFAOYSA-N
MW220.18 g/mol
LogP-0.77
Rot. Bonds6

About 3-ethoxycarbonyl-3-hydroxypentanedioic acid

3-ethoxycarbonyl-3-hydroxypentanedioic acid (PubChem CID 21154104) has the molecular formula C8H12O7 and a molecular weight of 220.18 g/mol. Its IUPAC name is 3-ethoxycarbonyl-3-hydroxypentanedioic acid.

Molecular Properties

Compound Name3-ethoxycarbonyl-3-hydroxypentanedioic acid
PubChem CID21154104
Molecular FormulaC8H12O7
Molecular Weight220.18 g/mol
Exact Mass220.06
IUPAC Name3-ethoxycarbonyl-3-hydroxypentanedioic acid
SMILESCCOC(=O)C(O)(CC(=O)O)CC(=O)O
InChIInChI=1S/C8H12O7/c1-2-15-7(13)8(14,3-5(9)10)4-6(11)12/h14H,2-4H2,1H3,(H,9,10)(H,11,12)
InChIKeyXEPYYAIOLTWOON-UHFFFAOYSA-N
XLogP-0.77
TPSA121.13 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.18
LogP ≤ 5-0.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-ethoxycarbonyl-3-hydroxypentanedioic acid?
The IUPAC name of 3-ethoxycarbonyl-3-hydroxypentanedioic acid (CID 21154104) is 3-ethoxycarbonyl-3-hydroxypentanedioic acid.
What is the SMILES notation for 3-ethoxycarbonyl-3-hydroxypentanedioic acid?
The canonical SMILES for 3-ethoxycarbonyl-3-hydroxypentanedioic acid is CCOC(=O)C(O)(CC(=O)O)CC(=O)O.
What is the InChIKey of 3-ethoxycarbonyl-3-hydroxypentanedioic acid?
The InChIKey is XEPYYAIOLTWOON-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O7/c1-2-15-7(13)8(14,3-5(9)10)4-6(11)12/h14H,2-4H2,1H3,(H,9,10)(H,11,12).
What are the key properties of 3-ethoxycarbonyl-3-hydroxypentanedioic acid?
3-ethoxycarbonyl-3-hydroxypentanedioic acid has a molecular weight of 220.18 g/mol, XLogP of -0.77, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethoxycarbonyl-3-hydroxypentanedioic acid is sourced from PubChem (CID 21154104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).