4-ethoxycarbonyl-5-oxohexanoic acid

C9H14O5 — CID 10058657

IUPAC4-ethoxycarbonyl-5-oxohexanoic acid
SMILESCCOC(=O)C(CCC(=O)O)C(C)=O
InChIInChI=1S/C9H14O5/c1-3-14-9(13)7(6(2)10)4-5-8(11)12/h7H,3-5H2,1-2H3,(H,11,12)
InChIKeyWQWJXGKADHBJCK-UHFFFAOYSA-N
MW202.21 g/mol
LogP0.62
Rot. Bonds6

About 4-ethoxycarbonyl-5-oxohexanoic acid

4-ethoxycarbonyl-5-oxohexanoic acid (PubChem CID 10058657) has the molecular formula C9H14O5 and a molecular weight of 202.21 g/mol. Its IUPAC name is 4-ethoxycarbonyl-5-oxohexanoic acid.

Molecular Properties

Compound Name4-ethoxycarbonyl-5-oxohexanoic acid
PubChem CID10058657
Molecular FormulaC9H14O5
Molecular Weight202.21 g/mol
Exact Mass202.08
IUPAC Name4-ethoxycarbonyl-5-oxohexanoic acid
SMILESCCOC(=O)C(CCC(=O)O)C(C)=O
InChIInChI=1S/C9H14O5/c1-3-14-9(13)7(6(2)10)4-5-8(11)12/h7H,3-5H2,1-2H3,(H,11,12)
InChIKeyWQWJXGKADHBJCK-UHFFFAOYSA-N
XLogP0.62
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.21
LogP ≤ 50.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

CID 73915
CID 73915
CID 356818
CID 356818
CID 2776054
CID 2776054
CID 142014
CID 142014
CID 22831881
CID 22831881
CID 83681201
CID 83681201
CID 11063837
CID 11063837
CID 13586539
CID 13586539
CID 224176
CID 224176
CID 575226
CID 575226
CID 21783590
CID 21783590
CID 10636762
CID 10636762

Frequently Asked Questions

What is the IUPAC name of 4-ethoxycarbonyl-5-oxohexanoic acid?
The IUPAC name of 4-ethoxycarbonyl-5-oxohexanoic acid (CID 10058657) is 4-ethoxycarbonyl-5-oxohexanoic acid.
What is the SMILES notation for 4-ethoxycarbonyl-5-oxohexanoic acid?
The canonical SMILES for 4-ethoxycarbonyl-5-oxohexanoic acid is CCOC(=O)C(CCC(=O)O)C(C)=O.
What is the InChIKey of 4-ethoxycarbonyl-5-oxohexanoic acid?
The InChIKey is WQWJXGKADHBJCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O5/c1-3-14-9(13)7(6(2)10)4-5-8(11)12/h7H,3-5H2,1-2H3,(H,11,12).
What are the key properties of 4-ethoxycarbonyl-5-oxohexanoic acid?
4-ethoxycarbonyl-5-oxohexanoic acid has a molecular weight of 202.21 g/mol, XLogP of 0.62, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethoxycarbonyl-5-oxohexanoic acid is sourced from PubChem (CID 10058657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).