5-(6,6-difluoro-3-methylidenehept-1-en-2-yl)-6-ethenyl-2,2-dimethyl-1,3-dioxin-4-one

C16H20F2O3 — CID 170757043

IUPAC5-(6,6-difluoro-3-methylidenehept-1-en-2-yl)-6-ethenyl-2,2-dimethyl-1,3-dioxin-4-one
SMILESC=CC1=C(C(=C)C(=C)CCC(C)(F)F)C(=O)OC(C)(C)O1
InChIInChI=1S/C16H20F2O3/c1-7-12-13(14(19)21-15(4,5)20-12)11(3)10(2)8-9-16(6,17)18/h7H,1-3,8-9H2,4-6H3
InChIKeyMYWRSQVKNFYKDS-UHFFFAOYSA-N
MW298.33 g/mol
LogP4.28
Rot. Bonds6

About 5-(6,6-difluoro-3-methylidenehept-1-en-2-yl)-6-ethenyl-2,2-dimethyl-1,3-dioxin-4-one

5-(6,6-difluoro-3-methylidenehept-1-en-2-yl)-6-ethenyl-2,2-dimethyl-1,3-dioxin-4-one (PubChem CID 170757043) has the molecular formula C16H20F2O3 and a molecular weight of 298.33 g/mol. Its IUPAC name is 5-(6,6-difluoro-3-methylidenehept-1-en-2-yl)-6-ethenyl-2,2-dimethyl-1,3-dioxin-4-one.

Molecular Properties

Compound Name5-(6,6-difluoro-3-methylidenehept-1-en-2-yl)-6-ethenyl-2,2-dimethyl-1,3-dioxin-4-one
PubChem CID170757043
Molecular FormulaC16H20F2O3
Molecular Weight298.33 g/mol
Exact Mass298.14
IUPAC Name5-(6,6-difluoro-3-methylidenehept-1-en-2-yl)-6-ethenyl-2,2-dimethyl-1,3-dioxin-4-one
SMILESC=CC1=C(C(=C)C(=C)CCC(C)(F)F)C(=O)OC(C)(C)O1
InChIInChI=1S/C16H20F2O3/c1-7-12-13(14(19)21-15(4,5)20-12)11(3)10(2)8-9-16(6,17)18/h7H,1-3,8-9H2,4-6H3
InChIKeyMYWRSQVKNFYKDS-UHFFFAOYSA-N
XLogP4.28
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.33
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(6,6-difluoro-3-methylidenehept-1-en-2-yl)-6-ethenyl-2,2-dimethyl-1,3-dioxin-4-one?
The IUPAC name of 5-(6,6-difluoro-3-methylidenehept-1-en-2-yl)-6-ethenyl-2,2-dimethyl-1,3-dioxin-4-one (CID 170757043) is 5-(6,6-difluoro-3-methylidenehept-1-en-2-yl)-6-ethenyl-2,2-dimethyl-1,3-dioxin-4-one.
What is the SMILES notation for 5-(6,6-difluoro-3-methylidenehept-1-en-2-yl)-6-ethenyl-2,2-dimethyl-1,3-dioxin-4-one?
The canonical SMILES for 5-(6,6-difluoro-3-methylidenehept-1-en-2-yl)-6-ethenyl-2,2-dimethyl-1,3-dioxin-4-one is C=CC1=C(C(=C)C(=C)CCC(C)(F)F)C(=O)OC(C)(C)O1.
What is the InChIKey of 5-(6,6-difluoro-3-methylidenehept-1-en-2-yl)-6-ethenyl-2,2-dimethyl-1,3-dioxin-4-one?
The InChIKey is MYWRSQVKNFYKDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20F2O3/c1-7-12-13(14(19)21-15(4,5)20-12)11(3)10(2)8-9-16(6,17)18/h7H,1-3,8-9H2,4-6H3.
What are the key properties of 5-(6,6-difluoro-3-methylidenehept-1-en-2-yl)-6-ethenyl-2,2-dimethyl-1,3-dioxin-4-one?
5-(6,6-difluoro-3-methylidenehept-1-en-2-yl)-6-ethenyl-2,2-dimethyl-1,3-dioxin-4-one has a molecular weight of 298.33 g/mol, XLogP of 4.28, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(6,6-difluoro-3-methylidenehept-1-en-2-yl)-6-ethenyl-2,2-dimethyl-1,3-dioxin-4-one is sourced from PubChem (CID 170757043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).