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

C17H24F2O3 — CID 54469529

IUPAC5-[7-(difluoromethyl)-9,9-dimethyl-1,4-dioxaspiro[4.5]dec-6-en-8-yl]-3-methylpenta-2,4-dien-1-ol
SMILESCC(C=CC1C(C(F)F)=CC2(CC1(C)C)OCCO2)=CCO
InChIInChI=1S/C17H24F2O3/c1-12(6-7-20)4-5-14-13(15(18)19)10-17(11-16(14,2)3)21-8-9-22-17/h4-6,10,14-15,20H,7-9,11H2,1-3H3
InChIKeyXHHZQIVCHMROKH-UHFFFAOYSA-N
MW314.37 g/mol
LogP3.46
Rot. Bonds4

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

5-[7-(difluoromethyl)-9,9-dimethyl-1,4-dioxaspiro[4.5]dec-6-en-8-yl]-3-methylpenta-2,4-dien-1-ol (PubChem CID 54469529) has the molecular formula C17H24F2O3 and a molecular weight of 314.37 g/mol. Its IUPAC name is 5-[7-(difluoromethyl)-9,9-dimethyl-1,4-dioxaspiro[4.5]dec-6-en-8-yl]-3-methylpenta-2,4-dien-1-ol.

Molecular Properties

Compound Name5-[7-(difluoromethyl)-9,9-dimethyl-1,4-dioxaspiro[4.5]dec-6-en-8-yl]-3-methylpenta-2,4-dien-1-ol
PubChem CID54469529
Molecular FormulaC17H24F2O3
Molecular Weight314.37 g/mol
Exact Mass314.17
IUPAC Name5-[7-(difluoromethyl)-9,9-dimethyl-1,4-dioxaspiro[4.5]dec-6-en-8-yl]-3-methylpenta-2,4-dien-1-ol
SMILESCC(C=CC1C(C(F)F)=CC2(CC1(C)C)OCCO2)=CCO
InChIInChI=1S/C17H24F2O3/c1-12(6-7-20)4-5-14-13(15(18)19)10-17(11-16(14,2)3)21-8-9-22-17/h4-6,10,14-15,20H,7-9,11H2,1-3H3
InChIKeyXHHZQIVCHMROKH-UHFFFAOYSA-N
XLogP3.46
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.37
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[7-(difluoromethyl)-9,9-dimethyl-1,4-dioxaspiro[4.5]dec-6-en-8-yl]-3-methylpenta-2,4-dien-1-ol?
The IUPAC name of 5-[7-(difluoromethyl)-9,9-dimethyl-1,4-dioxaspiro[4.5]dec-6-en-8-yl]-3-methylpenta-2,4-dien-1-ol (CID 54469529) is 5-[7-(difluoromethyl)-9,9-dimethyl-1,4-dioxaspiro[4.5]dec-6-en-8-yl]-3-methylpenta-2,4-dien-1-ol.
What is the SMILES notation for 5-[7-(difluoromethyl)-9,9-dimethyl-1,4-dioxaspiro[4.5]dec-6-en-8-yl]-3-methylpenta-2,4-dien-1-ol?
The canonical SMILES for 5-[7-(difluoromethyl)-9,9-dimethyl-1,4-dioxaspiro[4.5]dec-6-en-8-yl]-3-methylpenta-2,4-dien-1-ol is CC(C=CC1C(C(F)F)=CC2(CC1(C)C)OCCO2)=CCO.
What is the InChIKey of 5-[7-(difluoromethyl)-9,9-dimethyl-1,4-dioxaspiro[4.5]dec-6-en-8-yl]-3-methylpenta-2,4-dien-1-ol?
The InChIKey is XHHZQIVCHMROKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24F2O3/c1-12(6-7-20)4-5-14-13(15(18)19)10-17(11-16(14,2)3)21-8-9-22-17/h4-6,10,14-15,20H,7-9,11H2,1-3H3.
What are the key properties of 5-[7-(difluoromethyl)-9,9-dimethyl-1,4-dioxaspiro[4.5]dec-6-en-8-yl]-3-methylpenta-2,4-dien-1-ol?
5-[7-(difluoromethyl)-9,9-dimethyl-1,4-dioxaspiro[4.5]dec-6-en-8-yl]-3-methylpenta-2,4-dien-1-ol has a molecular weight of 314.37 g/mol, XLogP of 3.46, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[7-(difluoromethyl)-9,9-dimethyl-1,4-dioxaspiro[4.5]dec-6-en-8-yl]-3-methylpenta-2,4-dien-1-ol is sourced from PubChem (CID 54469529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).