2-oxo-1-(2-propan-2-yloxyethyl)cyclohexane-1-carboxylic acid

C12H20O4 — CID 103574988

IUPAC2-oxo-1-(2-propan-2-yloxyethyl)cyclohexane-1-carboxylic acid
SMILESCC(C)OCCC1(C(=O)O)CCCCC1=O
InChIInChI=1S/C12H20O4/c1-9(2)16-8-7-12(11(14)15)6-4-3-5-10(12)13/h9H,3-8H2,1-2H3,(H,14,15)
InChIKeyBYMCGUUVSSLSLJ-UHFFFAOYSA-N
MW228.29 g/mol
LogP2.02
Rot. Bonds5

About 2-oxo-1-(2-propan-2-yloxyethyl)cyclohexane-1-carboxylic acid

2-oxo-1-(2-propan-2-yloxyethyl)cyclohexane-1-carboxylic acid (PubChem CID 103574988) has the molecular formula C12H20O4 and a molecular weight of 228.29 g/mol. Its IUPAC name is 2-oxo-1-(2-propan-2-yloxyethyl)cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name2-oxo-1-(2-propan-2-yloxyethyl)cyclohexane-1-carboxylic acid
PubChem CID103574988
Molecular FormulaC12H20O4
Molecular Weight228.29 g/mol
Exact Mass228.14
IUPAC Name2-oxo-1-(2-propan-2-yloxyethyl)cyclohexane-1-carboxylic acid
SMILESCC(C)OCCC1(C(=O)O)CCCCC1=O
InChIInChI=1S/C12H20O4/c1-9(2)16-8-7-12(11(14)15)6-4-3-5-10(12)13/h9H,3-8H2,1-2H3,(H,14,15)
InChIKeyBYMCGUUVSSLSLJ-UHFFFAOYSA-N
XLogP2.02
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.29
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-oxo-1-(2-propan-2-yloxyethyl)cyclohexane-1-carboxylic acid?
The IUPAC name of 2-oxo-1-(2-propan-2-yloxyethyl)cyclohexane-1-carboxylic acid (CID 103574988) is 2-oxo-1-(2-propan-2-yloxyethyl)cyclohexane-1-carboxylic acid.
What is the SMILES notation for 2-oxo-1-(2-propan-2-yloxyethyl)cyclohexane-1-carboxylic acid?
The canonical SMILES for 2-oxo-1-(2-propan-2-yloxyethyl)cyclohexane-1-carboxylic acid is CC(C)OCCC1(C(=O)O)CCCCC1=O.
What is the InChIKey of 2-oxo-1-(2-propan-2-yloxyethyl)cyclohexane-1-carboxylic acid?
The InChIKey is BYMCGUUVSSLSLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O4/c1-9(2)16-8-7-12(11(14)15)6-4-3-5-10(12)13/h9H,3-8H2,1-2H3,(H,14,15).
What are the key properties of 2-oxo-1-(2-propan-2-yloxyethyl)cyclohexane-1-carboxylic acid?
2-oxo-1-(2-propan-2-yloxyethyl)cyclohexane-1-carboxylic acid has a molecular weight of 228.29 g/mol, XLogP of 2.02, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-oxo-1-(2-propan-2-yloxyethyl)cyclohexane-1-carboxylic acid is sourced from PubChem (CID 103574988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).