propyl 1-fluoro-4-methylidenecyclohexane-1-carboxylate

C11H17FO2 — CID 134421550

IUPACpropyl 1-fluoro-4-methylidenecyclohexane-1-carboxylate
SMILESC=C1CCC(F)(C(=O)OCCC)CC1
InChIInChI=1S/C11H17FO2/c1-3-8-14-10(13)11(12)6-4-9(2)5-7-11/h2-8H2,1H3
InChIKeyXCTJOLOBIHDXPU-UHFFFAOYSA-N
MW200.25 g/mol
LogP2.78
Rot. Bonds3

About propyl 1-fluoro-4-methylidenecyclohexane-1-carboxylate

propyl 1-fluoro-4-methylidenecyclohexane-1-carboxylate (PubChem CID 134421550) has the molecular formula C11H17FO2 and a molecular weight of 200.25 g/mol. Its IUPAC name is propyl 1-fluoro-4-methylidenecyclohexane-1-carboxylate.

Molecular Properties

Compound Namepropyl 1-fluoro-4-methylidenecyclohexane-1-carboxylate
PubChem CID134421550
Molecular FormulaC11H17FO2
Molecular Weight200.25 g/mol
Exact Mass200.12
IUPAC Namepropyl 1-fluoro-4-methylidenecyclohexane-1-carboxylate
SMILESC=C1CCC(F)(C(=O)OCCC)CC1
InChIInChI=1S/C11H17FO2/c1-3-8-14-10(13)11(12)6-4-9(2)5-7-11/h2-8H2,1H3
InChIKeyXCTJOLOBIHDXPU-UHFFFAOYSA-N
XLogP2.78
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.25
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of propyl 1-fluoro-4-methylidenecyclohexane-1-carboxylate?
The IUPAC name of propyl 1-fluoro-4-methylidenecyclohexane-1-carboxylate (CID 134421550) is propyl 1-fluoro-4-methylidenecyclohexane-1-carboxylate.
What is the SMILES notation for propyl 1-fluoro-4-methylidenecyclohexane-1-carboxylate?
The canonical SMILES for propyl 1-fluoro-4-methylidenecyclohexane-1-carboxylate is C=C1CCC(F)(C(=O)OCCC)CC1.
What is the InChIKey of propyl 1-fluoro-4-methylidenecyclohexane-1-carboxylate?
The InChIKey is XCTJOLOBIHDXPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17FO2/c1-3-8-14-10(13)11(12)6-4-9(2)5-7-11/h2-8H2,1H3.
What are the key properties of propyl 1-fluoro-4-methylidenecyclohexane-1-carboxylate?
propyl 1-fluoro-4-methylidenecyclohexane-1-carboxylate has a molecular weight of 200.25 g/mol, XLogP of 2.78, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 1-fluoro-4-methylidenecyclohexane-1-carboxylate is sourced from PubChem (CID 134421550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).