methyl 5-[7-(difluoromethyl)-9,9-dimethyl-1,4-dioxaspiro[4.5]dec-6-en-8-yl]-3-methylpenta-2,4-dienoate

C18H24F2O4 — CID 54268129

IUPACmethyl 5-[7-(difluoromethyl)-9,9-dimethyl-1,4-dioxaspiro[4.5]dec-6-en-8-yl]-3-methylpenta-2,4-dienoate
SMILESCOC(=O)C=C(C)C=CC1C(C(F)F)=CC2(CC1(C)C)OCCO2
InChIInChI=1S/C18H24F2O4/c1-12(9-15(21)22-4)5-6-14-13(16(19)20)10-18(11-17(14,2)3)23-7-8-24-18/h5-6,9-10,14,16H,7-8,11H2,1-4H3
InChIKeyRIFFFLIDZJUDQR-UHFFFAOYSA-N
MW342.38 g/mol
LogP3.64
Rot. Bonds4

About methyl 5-[7-(difluoromethyl)-9,9-dimethyl-1,4-dioxaspiro[4.5]dec-6-en-8-yl]-3-methylpenta-2,4-dienoate

methyl 5-[7-(difluoromethyl)-9,9-dimethyl-1,4-dioxaspiro[4.5]dec-6-en-8-yl]-3-methylpenta-2,4-dienoate (PubChem CID 54268129) has the molecular formula C18H24F2O4 and a molecular weight of 342.38 g/mol. Its IUPAC name is methyl 5-[7-(difluoromethyl)-9,9-dimethyl-1,4-dioxaspiro[4.5]dec-6-en-8-yl]-3-methylpenta-2,4-dienoate.

Molecular Properties

Compound Namemethyl 5-[7-(difluoromethyl)-9,9-dimethyl-1,4-dioxaspiro[4.5]dec-6-en-8-yl]-3-methylpenta-2,4-dienoate
PubChem CID54268129
Molecular FormulaC18H24F2O4
Molecular Weight342.38 g/mol
Exact Mass342.16
IUPAC Namemethyl 5-[7-(difluoromethyl)-9,9-dimethyl-1,4-dioxaspiro[4.5]dec-6-en-8-yl]-3-methylpenta-2,4-dienoate
SMILESCOC(=O)C=C(C)C=CC1C(C(F)F)=CC2(CC1(C)C)OCCO2
InChIInChI=1S/C18H24F2O4/c1-12(9-15(21)22-4)5-6-14-13(16(19)20)10-18(11-17(14,2)3)23-7-8-24-18/h5-6,9-10,14,16H,7-8,11H2,1-4H3
InChIKeyRIFFFLIDZJUDQR-UHFFFAOYSA-N
XLogP3.64
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.38
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[7-(difluoromethyl)-9,9-dimethyl-1,4-dioxaspiro[4.5]dec-6-en-8-yl]-3-methylpenta-2,4-dienoate?
The IUPAC name of methyl 5-[7-(difluoromethyl)-9,9-dimethyl-1,4-dioxaspiro[4.5]dec-6-en-8-yl]-3-methylpenta-2,4-dienoate (CID 54268129) is methyl 5-[7-(difluoromethyl)-9,9-dimethyl-1,4-dioxaspiro[4.5]dec-6-en-8-yl]-3-methylpenta-2,4-dienoate.
What is the SMILES notation for methyl 5-[7-(difluoromethyl)-9,9-dimethyl-1,4-dioxaspiro[4.5]dec-6-en-8-yl]-3-methylpenta-2,4-dienoate?
The canonical SMILES for methyl 5-[7-(difluoromethyl)-9,9-dimethyl-1,4-dioxaspiro[4.5]dec-6-en-8-yl]-3-methylpenta-2,4-dienoate is COC(=O)C=C(C)C=CC1C(C(F)F)=CC2(CC1(C)C)OCCO2.
What is the InChIKey of methyl 5-[7-(difluoromethyl)-9,9-dimethyl-1,4-dioxaspiro[4.5]dec-6-en-8-yl]-3-methylpenta-2,4-dienoate?
The InChIKey is RIFFFLIDZJUDQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24F2O4/c1-12(9-15(21)22-4)5-6-14-13(16(19)20)10-18(11-17(14,2)3)23-7-8-24-18/h5-6,9-10,14,16H,7-8,11H2,1-4H3.
What are the key properties of methyl 5-[7-(difluoromethyl)-9,9-dimethyl-1,4-dioxaspiro[4.5]dec-6-en-8-yl]-3-methylpenta-2,4-dienoate?
methyl 5-[7-(difluoromethyl)-9,9-dimethyl-1,4-dioxaspiro[4.5]dec-6-en-8-yl]-3-methylpenta-2,4-dienoate has a molecular weight of 342.38 g/mol, XLogP of 3.64, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[7-(difluoromethyl)-9,9-dimethyl-1,4-dioxaspiro[4.5]dec-6-en-8-yl]-3-methylpenta-2,4-dienoate is sourced from PubChem (CID 54268129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).