(2Z,4E)-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 22406466

IUPAC(2Z,4E)-5-[7-(difluoromethyl)-9,9-dimethyl-1,4-dioxaspiro[4.5]dec-6-en-8-yl]-3-methylpenta-2,4-dien-1-ol
SMILESCC(=C/CO)/C=C/C1C(C(F)F)=CC2(CC1(C)C)OCCO2
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/b5-4+,12-6-
InChIKeyXHHZQIVCHMROKH-VULOCEMHSA-N
MW314.37 g/mol
LogP3.46
Rot. Bonds4

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

(2Z,4E)-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 22406466) has the molecular formula C17H24F2O3 and a molecular weight of 314.37 g/mol. Its IUPAC name is (2Z,4E)-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 Name(2Z,4E)-5-[7-(difluoromethyl)-9,9-dimethyl-1,4-dioxaspiro[4.5]dec-6-en-8-yl]-3-methylpenta-2,4-dien-1-ol
PubChem CID22406466
Molecular FormulaC17H24F2O3
Molecular Weight314.37 g/mol
Exact Mass314.17
IUPAC Name(2Z,4E)-5-[7-(difluoromethyl)-9,9-dimethyl-1,4-dioxaspiro[4.5]dec-6-en-8-yl]-3-methylpenta-2,4-dien-1-ol
SMILESCC(=C/CO)/C=C/C1C(C(F)F)=CC2(CC1(C)C)OCCO2
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/b5-4+,12-6-
InChIKeyXHHZQIVCHMROKH-VULOCEMHSA-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'}

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

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Related Compounds

3,5,5-Trimethyl-4-[2-(2-methyl-1,3-dioxolan-2-yl)ethenyl]cyclohex-2-en-1-ol
CID 70371690
(2Z,4E)-5-[7-(difluoromethyl)-9,9-dimethyl-1,4-dioxaspiro[4.5]dec-6-en-8-yl]-3-methylpenta-2,4-dienal
CID 22406463
(2Z,4E)-5-[7-(difluoromethyl)-9,9-dimethyl-1,4-dioxaspiro[4.5]dec-6-en-8-yl]-3-methylpenta-2,4-dienoic acid
CID 22406472
8-(5-Hydroxy-3-methylpenta-1,3-dienyl)-7,9-dimethyl-9-(trifluoromethyl)-1,4-dioxaspiro[4.5]dec-6-en-8-ol
CID 53721116
5-[7-(Difluoromethyl)-9,9-dimethyl-1,4-dioxaspiro[4.5]dec-6-en-8-yl]-3-methylpenta-2,4-dienal
CID 53916664
8-(5-Hydroxy-3-methylpent-3-en-1-ynyl)-7,9-dimethyl-9-(trifluoromethyl)-1,4-dioxaspiro[4.5]dec-6-en-8-ol
CID 53921940
Methyl 5-[7-(difluoromethyl)-9,9-dimethyl-1,4-dioxaspiro[4.5]dec-6-en-8-yl]-3-methylpenta-2,4-dienoate
CID 54268129
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
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
5-[8-Hydroxy-7,9-dimethyl-9-(trifluoromethyl)-1,4-dioxaspiro[4.5]dec-6-en-8-yl]-3-methylpenta-2,4-dienal
CID 54542634
2,3,7,9-tetramethyl-8-[(E)-2-(tributylstannyl)vinyl]-9-(trifluoromethyl)-1,4-dioxaspiro[4.5]dec-6-en-8-ol
CID 70873452
2,3,7,9-Tetramethyl-8-(2-tributylstannylethenyl)-9-(trifluoromethyl)-1,4-dioxaspiro[4.5]dec-6-en-8-ol
CID 77935707

Frequently Asked Questions

What is the IUPAC name of (2Z,4E)-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 (2Z,4E)-5-[7-(difluoromethyl)-9,9-dimethyl-1,4-dioxaspiro[4.5]dec-6-en-8-yl]-3-methylpenta-2,4-dien-1-ol (CID 22406466) is (2Z,4E)-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 (2Z,4E)-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 (2Z,4E)-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/CO)/C=C/C1C(C(F)F)=CC2(CC1(C)C)OCCO2.
What is the InChIKey of (2Z,4E)-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-VULOCEMHSA-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/b5-4+,12-6-.
What are the key properties of (2Z,4E)-5-[7-(difluoromethyl)-9,9-dimethyl-1,4-dioxaspiro[4.5]dec-6-en-8-yl]-3-methylpenta-2,4-dien-1-ol?
(2Z,4E)-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 (2Z,4E)-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 22406466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).