dimethyl 5,5-difluoro-1-prop-2-enylcyclohexane-1,3-dicarboxylate

C13H18F2O4 — CID 58237349

IUPACdimethyl 5,5-difluoro-1-prop-2-enylcyclohexane-1,3-dicarboxylate
SMILESC=CCC1(C(=O)OC)CC(C(=O)OC)CC(F)(F)C1
InChIInChI=1S/C13H18F2O4/c1-4-5-12(11(17)19-3)6-9(10(16)18-2)7-13(14,15)8-12/h4,9H,1,5-8H2,2-3H3
InChIKeyDOBNRGPEAWRONZ-UHFFFAOYSA-N
MW276.28 g/mol
LogP2.33
Rot. Bonds4

About dimethyl 5,5-difluoro-1-prop-2-enylcyclohexane-1,3-dicarboxylate

dimethyl 5,5-difluoro-1-prop-2-enylcyclohexane-1,3-dicarboxylate (PubChem CID 58237349) has the molecular formula C13H18F2O4 and a molecular weight of 276.28 g/mol. Its IUPAC name is dimethyl 5,5-difluoro-1-prop-2-enylcyclohexane-1,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 5,5-difluoro-1-prop-2-enylcyclohexane-1,3-dicarboxylate
PubChem CID58237349
Molecular FormulaC13H18F2O4
Molecular Weight276.28 g/mol
Exact Mass276.12
IUPAC Namedimethyl 5,5-difluoro-1-prop-2-enylcyclohexane-1,3-dicarboxylate
SMILESC=CCC1(C(=O)OC)CC(C(=O)OC)CC(F)(F)C1
InChIInChI=1S/C13H18F2O4/c1-4-5-12(11(17)19-3)6-9(10(16)18-2)7-13(14,15)8-12/h4,9H,1,5-8H2,2-3H3
InChIKeyDOBNRGPEAWRONZ-UHFFFAOYSA-N
XLogP2.33
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.28
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 dimethyl 5,5-difluoro-1-prop-2-enylcyclohexane-1,3-dicarboxylate?
The IUPAC name of dimethyl 5,5-difluoro-1-prop-2-enylcyclohexane-1,3-dicarboxylate (CID 58237349) is dimethyl 5,5-difluoro-1-prop-2-enylcyclohexane-1,3-dicarboxylate.
What is the SMILES notation for dimethyl 5,5-difluoro-1-prop-2-enylcyclohexane-1,3-dicarboxylate?
The canonical SMILES for dimethyl 5,5-difluoro-1-prop-2-enylcyclohexane-1,3-dicarboxylate is C=CCC1(C(=O)OC)CC(C(=O)OC)CC(F)(F)C1.
What is the InChIKey of dimethyl 5,5-difluoro-1-prop-2-enylcyclohexane-1,3-dicarboxylate?
The InChIKey is DOBNRGPEAWRONZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F2O4/c1-4-5-12(11(17)19-3)6-9(10(16)18-2)7-13(14,15)8-12/h4,9H,1,5-8H2,2-3H3.
What are the key properties of dimethyl 5,5-difluoro-1-prop-2-enylcyclohexane-1,3-dicarboxylate?
dimethyl 5,5-difluoro-1-prop-2-enylcyclohexane-1,3-dicarboxylate has a molecular weight of 276.28 g/mol, XLogP of 2.33, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 5,5-difluoro-1-prop-2-enylcyclohexane-1,3-dicarboxylate is sourced from PubChem (CID 58237349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).