2-(1-ethoxycarbonyl-2-oxocyclohexyl)acetic acid

C11H16O5 — CID 15248246

IUPAC2-(1-ethoxycarbonyl-2-oxocyclohexyl)acetic acid
SMILESCCOC(=O)C1(CC(=O)O)CCCCC1=O
InChIInChI=1S/C11H16O5/c1-2-16-10(15)11(7-9(13)14)6-4-3-5-8(11)12/h2-7H2,1H3,(H,13,14)
InChIKeyXNPDQMZGMDVUNP-UHFFFAOYSA-N
MW228.24 g/mol
LogP1.15
Rot. Bonds4

About 2-(1-ethoxycarbonyl-2-oxocyclohexyl)acetic acid

2-(1-ethoxycarbonyl-2-oxocyclohexyl)acetic acid (PubChem CID 15248246) has the molecular formula C11H16O5 and a molecular weight of 228.24 g/mol. Its IUPAC name is 2-(1-ethoxycarbonyl-2-oxocyclohexyl)acetic acid.

Molecular Properties

Compound Name2-(1-ethoxycarbonyl-2-oxocyclohexyl)acetic acid
PubChem CID15248246
Molecular FormulaC11H16O5
Molecular Weight228.24 g/mol
Exact Mass228.10
IUPAC Name2-(1-ethoxycarbonyl-2-oxocyclohexyl)acetic acid
SMILESCCOC(=O)C1(CC(=O)O)CCCCC1=O
InChIInChI=1S/C11H16O5/c1-2-16-10(15)11(7-9(13)14)6-4-3-5-8(11)12/h2-7H2,1H3,(H,13,14)
InChIKeyXNPDQMZGMDVUNP-UHFFFAOYSA-N
XLogP1.15
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.24
LogP ≤ 51.15
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 2-(1-ethoxycarbonyl-2-oxocyclohexyl)acetic acid?
The IUPAC name of 2-(1-ethoxycarbonyl-2-oxocyclohexyl)acetic acid (CID 15248246) is 2-(1-ethoxycarbonyl-2-oxocyclohexyl)acetic acid.
What is the SMILES notation for 2-(1-ethoxycarbonyl-2-oxocyclohexyl)acetic acid?
The canonical SMILES for 2-(1-ethoxycarbonyl-2-oxocyclohexyl)acetic acid is CCOC(=O)C1(CC(=O)O)CCCCC1=O.
What is the InChIKey of 2-(1-ethoxycarbonyl-2-oxocyclohexyl)acetic acid?
The InChIKey is XNPDQMZGMDVUNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O5/c1-2-16-10(15)11(7-9(13)14)6-4-3-5-8(11)12/h2-7H2,1H3,(H,13,14).
What are the key properties of 2-(1-ethoxycarbonyl-2-oxocyclohexyl)acetic acid?
2-(1-ethoxycarbonyl-2-oxocyclohexyl)acetic acid has a molecular weight of 228.24 g/mol, XLogP of 1.15, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-ethoxycarbonyl-2-oxocyclohexyl)acetic acid is sourced from PubChem (CID 15248246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).