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

C17H22F2O3 — CID 54425319

IUPAC5-[7-(difluoromethyl)-9,9-dimethyl-1,4-dioxaspiro[4.5]dec-6-en-8-yl]-3-methylpent-2-en-4-yn-1-ol
SMILESCC(C#CC1C(C(F)F)=CC2(CC1(C)C)OCCO2)=CCO
InChIInChI=1S/C17H22F2O3/c1-12(6-7-20)4-5-14-13(15(18)19)10-17(11-16(14,2)3)21-8-9-22-17/h6,10,14-15,20H,7-9,11H2,1-3H3
InChIKeyWDRHIOMEHNIPPN-UHFFFAOYSA-N
MW312.36 g/mol
LogP2.91
Rot. Bonds2

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

5-[7-(difluoromethyl)-9,9-dimethyl-1,4-dioxaspiro[4.5]dec-6-en-8-yl]-3-methylpent-2-en-4-yn-1-ol (PubChem CID 54425319) has the molecular formula C17H22F2O3 and a molecular weight of 312.36 g/mol. Its IUPAC name is 5-[7-(difluoromethyl)-9,9-dimethyl-1,4-dioxaspiro[4.5]dec-6-en-8-yl]-3-methylpent-2-en-4-yn-1-ol.

Molecular Properties

Compound Name5-[7-(difluoromethyl)-9,9-dimethyl-1,4-dioxaspiro[4.5]dec-6-en-8-yl]-3-methylpent-2-en-4-yn-1-ol
PubChem CID54425319
Molecular FormulaC17H22F2O3
Molecular Weight312.36 g/mol
Exact Mass312.15
IUPAC Name5-[7-(difluoromethyl)-9,9-dimethyl-1,4-dioxaspiro[4.5]dec-6-en-8-yl]-3-methylpent-2-en-4-yn-1-ol
SMILESCC(C#CC1C(C(F)F)=CC2(CC1(C)C)OCCO2)=CCO
InChIInChI=1S/C17H22F2O3/c1-12(6-7-20)4-5-14-13(15(18)19)10-17(11-16(14,2)3)21-8-9-22-17/h6,10,14-15,20H,7-9,11H2,1-3H3
InChIKeyWDRHIOMEHNIPPN-UHFFFAOYSA-N
XLogP2.91
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.36
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', '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-methylpent-2-en-4-yn-1-ol?
The IUPAC name of 5-[7-(difluoromethyl)-9,9-dimethyl-1,4-dioxaspiro[4.5]dec-6-en-8-yl]-3-methylpent-2-en-4-yn-1-ol (CID 54425319) is 5-[7-(difluoromethyl)-9,9-dimethyl-1,4-dioxaspiro[4.5]dec-6-en-8-yl]-3-methylpent-2-en-4-yn-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-methylpent-2-en-4-yn-1-ol?
The canonical SMILES for 5-[7-(difluoromethyl)-9,9-dimethyl-1,4-dioxaspiro[4.5]dec-6-en-8-yl]-3-methylpent-2-en-4-yn-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-methylpent-2-en-4-yn-1-ol?
The InChIKey is WDRHIOMEHNIPPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22F2O3/c1-12(6-7-20)4-5-14-13(15(18)19)10-17(11-16(14,2)3)21-8-9-22-17/h6,10,14-15,20H,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-methylpent-2-en-4-yn-1-ol?
5-[7-(difluoromethyl)-9,9-dimethyl-1,4-dioxaspiro[4.5]dec-6-en-8-yl]-3-methylpent-2-en-4-yn-1-ol has a molecular weight of 312.36 g/mol, XLogP of 2.91, 2 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-methylpent-2-en-4-yn-1-ol is sourced from PubChem (CID 54425319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).