methyl 4-(1-fluorocyclohex-3-en-1-yl)cyclohexane-1-carboxylate

C14H21FO2 — CID 139700305

IUPACmethyl 4-(1-fluorocyclohex-3-en-1-yl)cyclohexane-1-carboxylate
SMILESCOC(=O)C1CCC(C2(F)CC=CCC2)CC1
InChIInChI=1S/C14H21FO2/c1-17-13(16)11-5-7-12(8-6-11)14(15)9-3-2-4-10-14/h2-3,11-12H,4-10H2,1H3
InChIKeyXSIMAQFHNGCTCG-UHFFFAOYSA-N
MW240.32 g/mol
LogP3.41
Rot. Bonds2

About methyl 4-(1-fluorocyclohex-3-en-1-yl)cyclohexane-1-carboxylate

methyl 4-(1-fluorocyclohex-3-en-1-yl)cyclohexane-1-carboxylate (PubChem CID 139700305) has the molecular formula C14H21FO2 and a molecular weight of 240.32 g/mol. Its IUPAC name is methyl 4-(1-fluorocyclohex-3-en-1-yl)cyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-(1-fluorocyclohex-3-en-1-yl)cyclohexane-1-carboxylate
PubChem CID139700305
Molecular FormulaC14H21FO2
Molecular Weight240.32 g/mol
Exact Mass240.15
IUPAC Namemethyl 4-(1-fluorocyclohex-3-en-1-yl)cyclohexane-1-carboxylate
SMILESCOC(=O)C1CCC(C2(F)CC=CCC2)CC1
InChIInChI=1S/C14H21FO2/c1-17-13(16)11-5-7-12(8-6-11)14(15)9-3-2-4-10-14/h2-3,11-12H,4-10H2,1H3
InChIKeyXSIMAQFHNGCTCG-UHFFFAOYSA-N
XLogP3.41
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.32
LogP ≤ 53.41
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 methyl 4-(1-fluorocyclohex-3-en-1-yl)cyclohexane-1-carboxylate?
The IUPAC name of methyl 4-(1-fluorocyclohex-3-en-1-yl)cyclohexane-1-carboxylate (CID 139700305) is methyl 4-(1-fluorocyclohex-3-en-1-yl)cyclohexane-1-carboxylate.
What is the SMILES notation for methyl 4-(1-fluorocyclohex-3-en-1-yl)cyclohexane-1-carboxylate?
The canonical SMILES for methyl 4-(1-fluorocyclohex-3-en-1-yl)cyclohexane-1-carboxylate is COC(=O)C1CCC(C2(F)CC=CCC2)CC1.
What is the InChIKey of methyl 4-(1-fluorocyclohex-3-en-1-yl)cyclohexane-1-carboxylate?
The InChIKey is XSIMAQFHNGCTCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21FO2/c1-17-13(16)11-5-7-12(8-6-11)14(15)9-3-2-4-10-14/h2-3,11-12H,4-10H2,1H3.
What are the key properties of methyl 4-(1-fluorocyclohex-3-en-1-yl)cyclohexane-1-carboxylate?
methyl 4-(1-fluorocyclohex-3-en-1-yl)cyclohexane-1-carboxylate has a molecular weight of 240.32 g/mol, XLogP of 3.41, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(1-fluorocyclohex-3-en-1-yl)cyclohexane-1-carboxylate is sourced from PubChem (CID 139700305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).