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

C17H21F2O4- — CID 22406471

IUPAC(2Z,4E)-5-[7-(difluoromethyl)-9,9-dimethyl-1,4-dioxaspiro[4.5]dec-6-en-8-yl]-3-methylpenta-2,4-dienoate
SMILESCC(=C/C(=O)[O-])/C=C/C1C(C(F)F)=CC2(CC1(C)C)OCCO2
InChIInChI=1S/C17H22F2O4/c1-11(8-14(20)21)4-5-13-12(15(18)19)9-17(10-16(13,2)3)22-6-7-23-17/h4-5,8-9,13,15H,6-7,10H2,1-3H3,(H,20,21)/p-1/b5-4+,11-8-
InChIKeyDGRSCOLJENIWNY-LSHNQJRFSA-M
MW327.35 g/mol
LogP2.22
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-dienoate

(2Z,4E)-5-[7-(difluoromethyl)-9,9-dimethyl-1,4-dioxaspiro[4.5]dec-6-en-8-yl]-3-methylpenta-2,4-dienoate (PubChem CID 22406471) has the molecular formula C17H21F2O4- and a molecular weight of 327.35 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-dienoate.

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-dienoate
PubChem CID22406471
Molecular FormulaC17H21F2O4-
Molecular Weight327.35 g/mol
Exact Mass327.14
IUPAC Name(2Z,4E)-5-[7-(difluoromethyl)-9,9-dimethyl-1,4-dioxaspiro[4.5]dec-6-en-8-yl]-3-methylpenta-2,4-dienoate
SMILESCC(=C/C(=O)[O-])/C=C/C1C(C(F)F)=CC2(CC1(C)C)OCCO2
InChIInChI=1S/C17H22F2O4/c1-11(8-14(20)21)4-5-13-12(15(18)19)9-17(10-16(13,2)3)22-6-7-23-17/h4-5,8-9,13,15H,6-7,10H2,1-3H3,(H,20,21)/p-1/b5-4+,11-8-
InChIKeyDGRSCOLJENIWNY-LSHNQJRFSA-M
XLogP2.22
TPSA58.59 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.35
LogP ≤ 52.22
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 (2Z,4E)-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 (2Z,4E)-5-[7-(difluoromethyl)-9,9-dimethyl-1,4-dioxaspiro[4.5]dec-6-en-8-yl]-3-methylpenta-2,4-dienoate (CID 22406471) is (2Z,4E)-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 (2Z,4E)-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 (2Z,4E)-5-[7-(difluoromethyl)-9,9-dimethyl-1,4-dioxaspiro[4.5]dec-6-en-8-yl]-3-methylpenta-2,4-dienoate is CC(=C/C(=O)[O-])/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-dienoate?
The InChIKey is DGRSCOLJENIWNY-LSHNQJRFSA-M. The full InChI is InChI=1S/C17H22F2O4/c1-11(8-14(20)21)4-5-13-12(15(18)19)9-17(10-16(13,2)3)22-6-7-23-17/h4-5,8-9,13,15H,6-7,10H2,1-3H3,(H,20,21)/p-1/b5-4+,11-8-.
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-dienoate?
(2Z,4E)-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 327.35 g/mol, XLogP of 2.22, 4 rotatable bonds, 0 hydrogen bond donors, and 4 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-dienoate is sourced from PubChem (CID 22406471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).