methyl 3-cycloheptyl-3-fluoro-2-methylprop-2-enoate

C12H19FO2 — CID 174946155

IUPACmethyl 3-cycloheptyl-3-fluoro-2-methylprop-2-enoate
SMILESCOC(=O)C(C)=C(F)C1CCCCCC1
InChIInChI=1S/C12H19FO2/c1-9(12(14)15-2)11(13)10-7-5-3-4-6-8-10/h10H,3-8H2,1-2H3
InChIKeyAUAAPDHZXSTGKU-UHFFFAOYSA-N
MW214.28 g/mol
LogP3.37
Rot. Bonds2

About methyl 3-cycloheptyl-3-fluoro-2-methylprop-2-enoate

methyl 3-cycloheptyl-3-fluoro-2-methylprop-2-enoate (PubChem CID 174946155) has the molecular formula C12H19FO2 and a molecular weight of 214.28 g/mol. Its IUPAC name is methyl 3-cycloheptyl-3-fluoro-2-methylprop-2-enoate.

Molecular Properties

Compound Namemethyl 3-cycloheptyl-3-fluoro-2-methylprop-2-enoate
PubChem CID174946155
Molecular FormulaC12H19FO2
Molecular Weight214.28 g/mol
Exact Mass214.14
IUPAC Namemethyl 3-cycloheptyl-3-fluoro-2-methylprop-2-enoate
SMILESCOC(=O)C(C)=C(F)C1CCCCCC1
InChIInChI=1S/C12H19FO2/c1-9(12(14)15-2)11(13)10-7-5-3-4-6-8-10/h10H,3-8H2,1-2H3
InChIKeyAUAAPDHZXSTGKU-UHFFFAOYSA-N
XLogP3.37
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.28
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 3-cycloheptyl-3-fluoro-2-methylprop-2-enoate?
The IUPAC name of methyl 3-cycloheptyl-3-fluoro-2-methylprop-2-enoate (CID 174946155) is methyl 3-cycloheptyl-3-fluoro-2-methylprop-2-enoate.
What is the SMILES notation for methyl 3-cycloheptyl-3-fluoro-2-methylprop-2-enoate?
The canonical SMILES for methyl 3-cycloheptyl-3-fluoro-2-methylprop-2-enoate is COC(=O)C(C)=C(F)C1CCCCCC1.
What is the InChIKey of methyl 3-cycloheptyl-3-fluoro-2-methylprop-2-enoate?
The InChIKey is AUAAPDHZXSTGKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19FO2/c1-9(12(14)15-2)11(13)10-7-5-3-4-6-8-10/h10H,3-8H2,1-2H3.
What are the key properties of methyl 3-cycloheptyl-3-fluoro-2-methylprop-2-enoate?
methyl 3-cycloheptyl-3-fluoro-2-methylprop-2-enoate has a molecular weight of 214.28 g/mol, XLogP of 3.37, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-cycloheptyl-3-fluoro-2-methylprop-2-enoate is sourced from PubChem (CID 174946155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).