prop-2-enyl 1-fluoro-2-oxocyclohexane-1-carboxylate

C10H13FO3 — CID 11542956

IUPACprop-2-enyl 1-fluoro-2-oxocyclohexane-1-carboxylate
SMILESC=CCOC(=O)C1(F)CCCCC1=O
InChIInChI=1S/C10H13FO3/c1-2-7-14-9(13)10(11)6-4-3-5-8(10)12/h2H,1,3-7H2
InChIKeyJKFUBHBUQWHNST-UHFFFAOYSA-N
MW200.21 g/mol
LogP1.57
Rot. Bonds3

About prop-2-enyl 1-fluoro-2-oxocyclohexane-1-carboxylate

prop-2-enyl 1-fluoro-2-oxocyclohexane-1-carboxylate (PubChem CID 11542956) has the molecular formula C10H13FO3 and a molecular weight of 200.21 g/mol. Its IUPAC name is prop-2-enyl 1-fluoro-2-oxocyclohexane-1-carboxylate.

Molecular Properties

Compound Nameprop-2-enyl 1-fluoro-2-oxocyclohexane-1-carboxylate
PubChem CID11542956
Molecular FormulaC10H13FO3
Molecular Weight200.21 g/mol
Exact Mass200.08
IUPAC Nameprop-2-enyl 1-fluoro-2-oxocyclohexane-1-carboxylate
SMILESC=CCOC(=O)C1(F)CCCCC1=O
InChIInChI=1S/C10H13FO3/c1-2-7-14-9(13)10(11)6-4-3-5-8(10)12/h2H,1,3-7H2
InChIKeyJKFUBHBUQWHNST-UHFFFAOYSA-N
XLogP1.57
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.21
LogP ≤ 51.57
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 1-fluoro-2-oxocyclohexane-1-carboxylate?
The IUPAC name of prop-2-enyl 1-fluoro-2-oxocyclohexane-1-carboxylate (CID 11542956) is prop-2-enyl 1-fluoro-2-oxocyclohexane-1-carboxylate.
What is the SMILES notation for prop-2-enyl 1-fluoro-2-oxocyclohexane-1-carboxylate?
The canonical SMILES for prop-2-enyl 1-fluoro-2-oxocyclohexane-1-carboxylate is C=CCOC(=O)C1(F)CCCCC1=O.
What is the InChIKey of prop-2-enyl 1-fluoro-2-oxocyclohexane-1-carboxylate?
The InChIKey is JKFUBHBUQWHNST-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13FO3/c1-2-7-14-9(13)10(11)6-4-3-5-8(10)12/h2H,1,3-7H2.
What are the key properties of prop-2-enyl 1-fluoro-2-oxocyclohexane-1-carboxylate?
prop-2-enyl 1-fluoro-2-oxocyclohexane-1-carboxylate has a molecular weight of 200.21 g/mol, XLogP of 1.57, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl 1-fluoro-2-oxocyclohexane-1-carboxylate is sourced from PubChem (CID 11542956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).