1-ethoxycarbonyl-3-methyl-2-oxocyclohexane-1-carboxylic acid

C11H16O5 — CID 150061710

IUPAC1-ethoxycarbonyl-3-methyl-2-oxocyclohexane-1-carboxylic acid
SMILESCCOC(=O)C1(C(=O)O)CCCC(C)C1=O
InChIInChI=1S/C11H16O5/c1-3-16-10(15)11(9(13)14)6-4-5-7(2)8(11)12/h7H,3-6H2,1-2H3,(H,13,14)
InChIKeyDNKZQFAWEKPGNV-UHFFFAOYSA-N
MW228.24 g/mol
LogP1.01
Rot. Bonds3

About 1-ethoxycarbonyl-3-methyl-2-oxocyclohexane-1-carboxylic acid

1-ethoxycarbonyl-3-methyl-2-oxocyclohexane-1-carboxylic acid (PubChem CID 150061710) has the molecular formula C11H16O5 and a molecular weight of 228.24 g/mol. Its IUPAC name is 1-ethoxycarbonyl-3-methyl-2-oxocyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-ethoxycarbonyl-3-methyl-2-oxocyclohexane-1-carboxylic acid
PubChem CID150061710
Molecular FormulaC11H16O5
Molecular Weight228.24 g/mol
Exact Mass228.10
IUPAC Name1-ethoxycarbonyl-3-methyl-2-oxocyclohexane-1-carboxylic acid
SMILESCCOC(=O)C1(C(=O)O)CCCC(C)C1=O
InChIInChI=1S/C11H16O5/c1-3-16-10(15)11(9(13)14)6-4-5-7(2)8(11)12/h7H,3-6H2,1-2H3,(H,13,14)
InChIKeyDNKZQFAWEKPGNV-UHFFFAOYSA-N
XLogP1.01
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.24
LogP ≤ 51.01
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 1-ethoxycarbonyl-3-methyl-2-oxocyclohexane-1-carboxylic acid?
The IUPAC name of 1-ethoxycarbonyl-3-methyl-2-oxocyclohexane-1-carboxylic acid (CID 150061710) is 1-ethoxycarbonyl-3-methyl-2-oxocyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-ethoxycarbonyl-3-methyl-2-oxocyclohexane-1-carboxylic acid?
The canonical SMILES for 1-ethoxycarbonyl-3-methyl-2-oxocyclohexane-1-carboxylic acid is CCOC(=O)C1(C(=O)O)CCCC(C)C1=O.
What is the InChIKey of 1-ethoxycarbonyl-3-methyl-2-oxocyclohexane-1-carboxylic acid?
The InChIKey is DNKZQFAWEKPGNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O5/c1-3-16-10(15)11(9(13)14)6-4-5-7(2)8(11)12/h7H,3-6H2,1-2H3,(H,13,14).
What are the key properties of 1-ethoxycarbonyl-3-methyl-2-oxocyclohexane-1-carboxylic acid?
1-ethoxycarbonyl-3-methyl-2-oxocyclohexane-1-carboxylic acid has a molecular weight of 228.24 g/mol, XLogP of 1.01, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethoxycarbonyl-3-methyl-2-oxocyclohexane-1-carboxylic acid is sourced from PubChem (CID 150061710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).