prop-2-enyl 2-oxo-1-prop-2-enylcyclohexane-1-carboxylate

C13H18O3 — CID 12619400

IUPACprop-2-enyl 2-oxo-1-prop-2-enylcyclohexane-1-carboxylate
SMILESC=CCOC(=O)C1(CC=C)CCCCC1=O
InChIInChI=1S/C13H18O3/c1-3-8-13(12(15)16-10-4-2)9-6-5-7-11(13)14/h3-4H,1-2,5-10H2
InChIKeyRKNSVVUVOUXEEV-UHFFFAOYSA-N
MW222.28 g/mol
LogP2.42
Rot. Bonds5

About prop-2-enyl 2-oxo-1-prop-2-enylcyclohexane-1-carboxylate

prop-2-enyl 2-oxo-1-prop-2-enylcyclohexane-1-carboxylate (PubChem CID 12619400) has the molecular formula C13H18O3 and a molecular weight of 222.28 g/mol. Its IUPAC name is prop-2-enyl 2-oxo-1-prop-2-enylcyclohexane-1-carboxylate.

Molecular Properties

Compound Nameprop-2-enyl 2-oxo-1-prop-2-enylcyclohexane-1-carboxylate
PubChem CID12619400
Molecular FormulaC13H18O3
Molecular Weight222.28 g/mol
Exact Mass222.13
IUPAC Nameprop-2-enyl 2-oxo-1-prop-2-enylcyclohexane-1-carboxylate
SMILESC=CCOC(=O)C1(CC=C)CCCCC1=O
InChIInChI=1S/C13H18O3/c1-3-8-13(12(15)16-10-4-2)9-6-5-7-11(13)14/h3-4H,1-2,5-10H2
InChIKeyRKNSVVUVOUXEEV-UHFFFAOYSA-N
XLogP2.42
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.28
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of prop-2-enyl 2-oxo-1-prop-2-enylcyclohexane-1-carboxylate?
The IUPAC name of prop-2-enyl 2-oxo-1-prop-2-enylcyclohexane-1-carboxylate (CID 12619400) is prop-2-enyl 2-oxo-1-prop-2-enylcyclohexane-1-carboxylate.
What is the SMILES notation for prop-2-enyl 2-oxo-1-prop-2-enylcyclohexane-1-carboxylate?
The canonical SMILES for prop-2-enyl 2-oxo-1-prop-2-enylcyclohexane-1-carboxylate is C=CCOC(=O)C1(CC=C)CCCCC1=O.
What is the InChIKey of prop-2-enyl 2-oxo-1-prop-2-enylcyclohexane-1-carboxylate?
The InChIKey is RKNSVVUVOUXEEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O3/c1-3-8-13(12(15)16-10-4-2)9-6-5-7-11(13)14/h3-4H,1-2,5-10H2.
What are the key properties of prop-2-enyl 2-oxo-1-prop-2-enylcyclohexane-1-carboxylate?
prop-2-enyl 2-oxo-1-prop-2-enylcyclohexane-1-carboxylate has a molecular weight of 222.28 g/mol, XLogP of 2.42, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl 2-oxo-1-prop-2-enylcyclohexane-1-carboxylate is sourced from PubChem (CID 12619400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).