3-ethoxycarbonylpentanedioic acid

C8H12O6 — CID 122714131

IUPAC3-ethoxycarbonylpentanedioic acid
SMILESCCOC(=O)C(CC(=O)O)CC(=O)O
InChIInChI=1S/C8H12O6/c1-2-14-8(13)5(3-6(9)10)4-7(11)12/h5H,2-4H2,1H3,(H,9,10)(H,11,12)
InChIKeyLSGVTQNLNBOTEX-UHFFFAOYSA-N
MW204.18 g/mol
LogP0.12
Rot. Bonds6

About 3-ethoxycarbonylpentanedioic acid

3-ethoxycarbonylpentanedioic acid (PubChem CID 122714131) has the molecular formula C8H12O6 and a molecular weight of 204.18 g/mol. Its IUPAC name is 3-ethoxycarbonylpentanedioic acid.

Molecular Properties

Compound Name3-ethoxycarbonylpentanedioic acid
PubChem CID122714131
Molecular FormulaC8H12O6
Molecular Weight204.18 g/mol
Exact Mass204.06
IUPAC Name3-ethoxycarbonylpentanedioic acid
SMILESCCOC(=O)C(CC(=O)O)CC(=O)O
InChIInChI=1S/C8H12O6/c1-2-14-8(13)5(3-6(9)10)4-7(11)12/h5H,2-4H2,1H3,(H,9,10)(H,11,12)
InChIKeyLSGVTQNLNBOTEX-UHFFFAOYSA-N
XLogP0.12
TPSA100.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.18
LogP ≤ 50.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-ethoxycarbonylpentanedioic acid?
The IUPAC name of 3-ethoxycarbonylpentanedioic acid (CID 122714131) is 3-ethoxycarbonylpentanedioic acid.
What is the SMILES notation for 3-ethoxycarbonylpentanedioic acid?
The canonical SMILES for 3-ethoxycarbonylpentanedioic acid is CCOC(=O)C(CC(=O)O)CC(=O)O.
What is the InChIKey of 3-ethoxycarbonylpentanedioic acid?
The InChIKey is LSGVTQNLNBOTEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O6/c1-2-14-8(13)5(3-6(9)10)4-7(11)12/h5H,2-4H2,1H3,(H,9,10)(H,11,12).
What are the key properties of 3-ethoxycarbonylpentanedioic acid?
3-ethoxycarbonylpentanedioic acid has a molecular weight of 204.18 g/mol, XLogP of 0.12, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethoxycarbonylpentanedioic acid is sourced from PubChem (CID 122714131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).