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

C17H22F2O3 — CID 22406463

IUPAC(2Z,4E)-5-[7-(difluoromethyl)-9,9-dimethyl-1,4-dioxaspiro[4.5]dec-6-en-8-yl]-3-methylpenta-2,4-dienal
SMILESCC(=C/C=O)/C=C/C1C(C(F)F)=CC2(CC1(C)C)OCCO2
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/h4-7,10,14-15H,8-9,11H2,1-3H3/b5-4+,12-6-
InChIKeyIHMQQCXGXLJHMM-VULOCEMHSA-N
MW312.36 g/mol
LogP3.67
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-dienal

(2Z,4E)-5-[7-(difluoromethyl)-9,9-dimethyl-1,4-dioxaspiro[4.5]dec-6-en-8-yl]-3-methylpenta-2,4-dienal (PubChem CID 22406463) has the molecular formula C17H22F2O3 and a molecular weight of 312.36 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-dienal.

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-dienal
PubChem CID22406463
Molecular FormulaC17H22F2O3
Molecular Weight312.36 g/mol
Exact Mass312.15
IUPAC Name(2Z,4E)-5-[7-(difluoromethyl)-9,9-dimethyl-1,4-dioxaspiro[4.5]dec-6-en-8-yl]-3-methylpenta-2,4-dienal
SMILESCC(=C/C=O)/C=C/C1C(C(F)F)=CC2(CC1(C)C)OCCO2
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/h4-7,10,14-15H,8-9,11H2,1-3H3/b5-4+,12-6-
InChIKeyIHMQQCXGXLJHMM-VULOCEMHSA-N
XLogP3.67
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.36
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'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-dienal?
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-dienal (CID 22406463) is (2Z,4E)-5-[7-(difluoromethyl)-9,9-dimethyl-1,4-dioxaspiro[4.5]dec-6-en-8-yl]-3-methylpenta-2,4-dienal.
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-dienal?
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-dienal is CC(=C/C=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-dienal?
The InChIKey is IHMQQCXGXLJHMM-VULOCEMHSA-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/h4-7,10,14-15H,8-9,11H2,1-3H3/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-dienal?
(2Z,4E)-5-[7-(difluoromethyl)-9,9-dimethyl-1,4-dioxaspiro[4.5]dec-6-en-8-yl]-3-methylpenta-2,4-dienal has a molecular weight of 312.36 g/mol, XLogP of 3.67, 4 rotatable bonds, 0 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-dienal is sourced from PubChem (CID 22406463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).