4-ethoxycarbonyl-4-ethyl-5-oxohexanoic acid

C11H18O5 — CID 12823712

IUPAC4-ethoxycarbonyl-4-ethyl-5-oxohexanoic acid
SMILESCCOC(=O)C(CC)(CCC(=O)O)C(C)=O
InChIInChI=1S/C11H18O5/c1-4-11(8(3)12,7-6-9(13)14)10(15)16-5-2/h4-7H2,1-3H3,(H,13,14)
InChIKeyPFSGBYDVSPCGDZ-UHFFFAOYSA-N
MW230.26 g/mol
LogP1.40
Rot. Bonds7

About 4-ethoxycarbonyl-4-ethyl-5-oxohexanoic acid

4-ethoxycarbonyl-4-ethyl-5-oxohexanoic acid (PubChem CID 12823712) has the molecular formula C11H18O5 and a molecular weight of 230.26 g/mol. Its IUPAC name is 4-ethoxycarbonyl-4-ethyl-5-oxohexanoic acid.

Molecular Properties

Compound Name4-ethoxycarbonyl-4-ethyl-5-oxohexanoic acid
PubChem CID12823712
Molecular FormulaC11H18O5
Molecular Weight230.26 g/mol
Exact Mass230.12
IUPAC Name4-ethoxycarbonyl-4-ethyl-5-oxohexanoic acid
SMILESCCOC(=O)C(CC)(CCC(=O)O)C(C)=O
InChIInChI=1S/C11H18O5/c1-4-11(8(3)12,7-6-9(13)14)10(15)16-5-2/h4-7H2,1-3H3,(H,13,14)
InChIKeyPFSGBYDVSPCGDZ-UHFFFAOYSA-N
XLogP1.40
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.26
LogP ≤ 51.40
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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Frequently Asked Questions

What is the IUPAC name of 4-ethoxycarbonyl-4-ethyl-5-oxohexanoic acid?
The IUPAC name of 4-ethoxycarbonyl-4-ethyl-5-oxohexanoic acid (CID 12823712) is 4-ethoxycarbonyl-4-ethyl-5-oxohexanoic acid.
What is the SMILES notation for 4-ethoxycarbonyl-4-ethyl-5-oxohexanoic acid?
The canonical SMILES for 4-ethoxycarbonyl-4-ethyl-5-oxohexanoic acid is CCOC(=O)C(CC)(CCC(=O)O)C(C)=O.
What is the InChIKey of 4-ethoxycarbonyl-4-ethyl-5-oxohexanoic acid?
The InChIKey is PFSGBYDVSPCGDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O5/c1-4-11(8(3)12,7-6-9(13)14)10(15)16-5-2/h4-7H2,1-3H3,(H,13,14).
What are the key properties of 4-ethoxycarbonyl-4-ethyl-5-oxohexanoic acid?
4-ethoxycarbonyl-4-ethyl-5-oxohexanoic acid has a molecular weight of 230.26 g/mol, XLogP of 1.40, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethoxycarbonyl-4-ethyl-5-oxohexanoic acid is sourced from PubChem (CID 12823712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).