methyl 4-cyclohexyl-2-(difluoromethylidene)butanoate

C12H18F2O2 — CID 11322211

IUPACmethyl 4-cyclohexyl-2-(difluoromethylidene)butanoate
SMILESCOC(=O)C(CCC1CCCCC1)=C(F)F
InChIInChI=1S/C12H18F2O2/c1-16-12(15)10(11(13)14)8-7-9-5-3-2-4-6-9/h9H,2-8H2,1H3
InChIKeyVGVAZHNLPNTBSU-UHFFFAOYSA-N
MW232.27 g/mol
LogP3.67
Rot. Bonds4

About methyl 4-cyclohexyl-2-(difluoromethylidene)butanoate

methyl 4-cyclohexyl-2-(difluoromethylidene)butanoate (PubChem CID 11322211) has the molecular formula C12H18F2O2 and a molecular weight of 232.27 g/mol. Its IUPAC name is methyl 4-cyclohexyl-2-(difluoromethylidene)butanoate.

Molecular Properties

Compound Namemethyl 4-cyclohexyl-2-(difluoromethylidene)butanoate
PubChem CID11322211
Molecular FormulaC12H18F2O2
Molecular Weight232.27 g/mol
Exact Mass232.13
IUPAC Namemethyl 4-cyclohexyl-2-(difluoromethylidene)butanoate
SMILESCOC(=O)C(CCC1CCCCC1)=C(F)F
InChIInChI=1S/C12H18F2O2/c1-16-12(15)10(11(13)14)8-7-9-5-3-2-4-6-9/h9H,2-8H2,1H3
InChIKeyVGVAZHNLPNTBSU-UHFFFAOYSA-N
XLogP3.67
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.27
LogP ≤ 53.67
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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Related Compounds

Methyl 2-(cyclohexylmethyl)acrylate
CID 53837850
Methyl 2-(cyclopentylmethyl)-3,3-difluoroprop-2-enoate
CID 11298647
Methyl 2-(1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexyl)prop-2-enoate
CID 22400638
2,2,3,3,3-Pentafluoropropyl 2-cyclohexylprop-2-enoate
CID 53715334
Methyl 2-[(1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexyl)methyl]prop-2-enoate
CID 54039425
Butyl 4-(difluoromethylidene)cyclohexane-1-carboxylate
CID 66827543
2,2,2-Trifluoroethyl 2-cyclohexylprop-2-enoate
CID 66838398
Methyl 2-(2,2,3,3,4,4,5,5,6,6-decafluorocyclohexyl)prop-2-enoate
CID 87965282
Methyl 2-methylidene-3-(1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexyl)butanoate
CID 88076939
Methyl 2-(4,4-difluorocyclohexyl)cyclopentene-1-carboxylate
CID 139480853
1,1,2,2,3,3,3-Heptafluoropropyl 2-cyclohexylprop-2-enoate
CID 140592110
Methyl 3,3-difluoro-2-(1,2,2,3,3,4,4,5,5,6,6-undecafluorocyclohexyl)prop-2-enoate
CID 141357327

Frequently Asked Questions

What is the IUPAC name of methyl 4-cyclohexyl-2-(difluoromethylidene)butanoate?
The IUPAC name of methyl 4-cyclohexyl-2-(difluoromethylidene)butanoate (CID 11322211) is methyl 4-cyclohexyl-2-(difluoromethylidene)butanoate.
What is the SMILES notation for methyl 4-cyclohexyl-2-(difluoromethylidene)butanoate?
The canonical SMILES for methyl 4-cyclohexyl-2-(difluoromethylidene)butanoate is COC(=O)C(CCC1CCCCC1)=C(F)F.
What is the InChIKey of methyl 4-cyclohexyl-2-(difluoromethylidene)butanoate?
The InChIKey is VGVAZHNLPNTBSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18F2O2/c1-16-12(15)10(11(13)14)8-7-9-5-3-2-4-6-9/h9H,2-8H2,1H3.
What are the key properties of methyl 4-cyclohexyl-2-(difluoromethylidene)butanoate?
methyl 4-cyclohexyl-2-(difluoromethylidene)butanoate has a molecular weight of 232.27 g/mol, XLogP of 3.67, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-cyclohexyl-2-(difluoromethylidene)butanoate is sourced from PubChem (CID 11322211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).