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

C17H22F2O4 — CID 22406472

IUPAC(2Z,4E)-5-[7-(difluoromethyl)-9,9-dimethyl-1,4-dioxaspiro[4.5]dec-6-en-8-yl]-3-methylpenta-2,4-dienoic acid
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)/b5-4+,11-8-
InChIKeyDGRSCOLJENIWNY-LSHNQJRFSA-N
MW328.36 g/mol
LogP3.55
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-dienoic acid

(2Z,4E)-5-[7-(difluoromethyl)-9,9-dimethyl-1,4-dioxaspiro[4.5]dec-6-en-8-yl]-3-methylpenta-2,4-dienoic acid (PubChem CID 22406472) has the molecular formula C17H22F2O4 and a molecular weight of 328.36 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-dienoic acid.

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-dienoic acid
PubChem CID22406472
Molecular FormulaC17H22F2O4
Molecular Weight328.36 g/mol
Exact Mass328.15
IUPAC Name(2Z,4E)-5-[7-(difluoromethyl)-9,9-dimethyl-1,4-dioxaspiro[4.5]dec-6-en-8-yl]-3-methylpenta-2,4-dienoic acid
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)/b5-4+,11-8-
InChIKeyDGRSCOLJENIWNY-LSHNQJRFSA-N
XLogP3.55
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.36
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-dienoic acid?
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-dienoic acid (CID 22406472) is (2Z,4E)-5-[7-(difluoromethyl)-9,9-dimethyl-1,4-dioxaspiro[4.5]dec-6-en-8-yl]-3-methylpenta-2,4-dienoic acid.
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-dienoic acid?
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-dienoic acid 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-dienoic acid?
The InChIKey is DGRSCOLJENIWNY-LSHNQJRFSA-N. 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)/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-dienoic acid?
(2Z,4E)-5-[7-(difluoromethyl)-9,9-dimethyl-1,4-dioxaspiro[4.5]dec-6-en-8-yl]-3-methylpenta-2,4-dienoic acid has a molecular weight of 328.36 g/mol, XLogP of 3.55, 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-dienoic acid is sourced from PubChem (CID 22406472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).