methyl 1-fluoro-2-methylcyclooct-2-ene-1-carboxylate

C11H17FO2 — CID 123206385

IUPACmethyl 1-fluoro-2-methylcyclooct-2-ene-1-carboxylate
SMILESCOC(=O)C1(F)CCCCCC=C1C
InChIInChI=1S/C11H17FO2/c1-9-7-5-3-4-6-8-11(9,12)10(13)14-2/h7H,3-6,8H2,1-2H3
InChIKeyZMWGKAIUPVVBRN-UHFFFAOYSA-N
MW200.25 g/mol
LogP2.78
Rot. Bonds1

About methyl 1-fluoro-2-methylcyclooct-2-ene-1-carboxylate

methyl 1-fluoro-2-methylcyclooct-2-ene-1-carboxylate (PubChem CID 123206385) has the molecular formula C11H17FO2 and a molecular weight of 200.25 g/mol. Its IUPAC name is methyl 1-fluoro-2-methylcyclooct-2-ene-1-carboxylate.

Molecular Properties

Compound Namemethyl 1-fluoro-2-methylcyclooct-2-ene-1-carboxylate
PubChem CID123206385
Molecular FormulaC11H17FO2
Molecular Weight200.25 g/mol
Exact Mass200.12
IUPAC Namemethyl 1-fluoro-2-methylcyclooct-2-ene-1-carboxylate
SMILESCOC(=O)C1(F)CCCCCC=C1C
InChIInChI=1S/C11H17FO2/c1-9-7-5-3-4-6-8-11(9,12)10(13)14-2/h7H,3-6,8H2,1-2H3
InChIKeyZMWGKAIUPVVBRN-UHFFFAOYSA-N
XLogP2.78
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
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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Related Compounds

Methyl 1-methyl-3-(4-methyl-3-pentenyl)-3-cyclohexene-1-carboxylate
CID 103426
3-Cyclohexene-1-carboxylic acid, 1-methyl-4-(4-methyl-3-penten-1-yl)-, methyl ester
CID 89480
Methyl (E)-14-methylhexadec-8-enoate
CID 6436648
Methyl (Z)-14-methylhexadec-8-enoate
CID 20838712
Methyl hydnocarpate
CID 329670
Ethyl 2-(1-cyclohexenyl)butanoate
CID 294553
methyl 2,3,4,5,6,7-hexahydro-1H-azulene-3a-carboxylate
CID 10035532
Methyl 14-methylhexadec-8-enoate
CID 92582
ethyl (1R)-2-octylcycloprop-2-ene-1-carboxylate
CID 11241595
Methyl 3-methylcyclohex-2-ene-1-carboxylate
CID 20198047
Ethanol cyclooctene-4-carboxylate
CID 90449137
Methyl 10-methylundec-9-enoate
CID 118884345

Frequently Asked Questions

What is the IUPAC name of methyl 1-fluoro-2-methylcyclooct-2-ene-1-carboxylate?
The IUPAC name of methyl 1-fluoro-2-methylcyclooct-2-ene-1-carboxylate (CID 123206385) is methyl 1-fluoro-2-methylcyclooct-2-ene-1-carboxylate.
What is the SMILES notation for methyl 1-fluoro-2-methylcyclooct-2-ene-1-carboxylate?
The canonical SMILES for methyl 1-fluoro-2-methylcyclooct-2-ene-1-carboxylate is COC(=O)C1(F)CCCCCC=C1C.
What is the InChIKey of methyl 1-fluoro-2-methylcyclooct-2-ene-1-carboxylate?
The InChIKey is ZMWGKAIUPVVBRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17FO2/c1-9-7-5-3-4-6-8-11(9,12)10(13)14-2/h7H,3-6,8H2,1-2H3.
What are the key properties of methyl 1-fluoro-2-methylcyclooct-2-ene-1-carboxylate?
methyl 1-fluoro-2-methylcyclooct-2-ene-1-carboxylate has a molecular weight of 200.25 g/mol, XLogP of 2.78, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-fluoro-2-methylcyclooct-2-ene-1-carboxylate is sourced from PubChem (CID 123206385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).