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

C17H21F3O4 — CID 54542634

IUPAC5-[8-hydroxy-7,9-dimethyl-9-(trifluoromethyl)-1,4-dioxaspiro[4.5]dec-6-en-8-yl]-3-methylpenta-2,4-dienal
SMILESCC(C=CC1(O)C(C)=CC2(CC1(C)C(F)(F)F)OCCO2)=CC=O
InChIInChI=1S/C17H21F3O4/c1-12(5-7-21)4-6-16(22)13(2)10-15(23-8-9-24-15)11-14(16,3)17(18,19)20/h4-7,10,22H,8-9,11H2,1-3H3
InChIKeyZEHVIZZRKFUJKO-UHFFFAOYSA-N
MW346.35 g/mol
LogP3.08
Rot. Bonds3

About 5-[8-hydroxy-7,9-dimethyl-9-(trifluoromethyl)-1,4-dioxaspiro[4.5]dec-6-en-8-yl]-3-methylpenta-2,4-dienal

5-[8-hydroxy-7,9-dimethyl-9-(trifluoromethyl)-1,4-dioxaspiro[4.5]dec-6-en-8-yl]-3-methylpenta-2,4-dienal (PubChem CID 54542634) has the molecular formula C17H21F3O4 and a molecular weight of 346.35 g/mol. Its IUPAC name is 5-[8-hydroxy-7,9-dimethyl-9-(trifluoromethyl)-1,4-dioxaspiro[4.5]dec-6-en-8-yl]-3-methylpenta-2,4-dienal.

Molecular Properties

Compound Name5-[8-hydroxy-7,9-dimethyl-9-(trifluoromethyl)-1,4-dioxaspiro[4.5]dec-6-en-8-yl]-3-methylpenta-2,4-dienal
PubChem CID54542634
Molecular FormulaC17H21F3O4
Molecular Weight346.35 g/mol
Exact Mass346.14
IUPAC Name5-[8-hydroxy-7,9-dimethyl-9-(trifluoromethyl)-1,4-dioxaspiro[4.5]dec-6-en-8-yl]-3-methylpenta-2,4-dienal
SMILESCC(C=CC1(O)C(C)=CC2(CC1(C)C(F)(F)F)OCCO2)=CC=O
InChIInChI=1S/C17H21F3O4/c1-12(5-7-21)4-6-16(22)13(2)10-15(23-8-9-24-15)11-14(16,3)17(18,19)20/h4-7,10,22H,8-9,11H2,1-3H3
InChIKeyZEHVIZZRKFUJKO-UHFFFAOYSA-N
XLogP3.08
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.35
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 5-[8-hydroxy-7,9-dimethyl-9-(trifluoromethyl)-1,4-dioxaspiro[4.5]dec-6-en-8-yl]-3-methylpenta-2,4-dienal?
The IUPAC name of 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) is 5-[8-hydroxy-7,9-dimethyl-9-(trifluoromethyl)-1,4-dioxaspiro[4.5]dec-6-en-8-yl]-3-methylpenta-2,4-dienal.
What is the SMILES notation for 5-[8-hydroxy-7,9-dimethyl-9-(trifluoromethyl)-1,4-dioxaspiro[4.5]dec-6-en-8-yl]-3-methylpenta-2,4-dienal?
The canonical SMILES for 5-[8-hydroxy-7,9-dimethyl-9-(trifluoromethyl)-1,4-dioxaspiro[4.5]dec-6-en-8-yl]-3-methylpenta-2,4-dienal is CC(C=CC1(O)C(C)=CC2(CC1(C)C(F)(F)F)OCCO2)=CC=O.
What is the InChIKey of 5-[8-hydroxy-7,9-dimethyl-9-(trifluoromethyl)-1,4-dioxaspiro[4.5]dec-6-en-8-yl]-3-methylpenta-2,4-dienal?
The InChIKey is ZEHVIZZRKFUJKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21F3O4/c1-12(5-7-21)4-6-16(22)13(2)10-15(23-8-9-24-15)11-14(16,3)17(18,19)20/h4-7,10,22H,8-9,11H2,1-3H3.
What are the key properties of 5-[8-hydroxy-7,9-dimethyl-9-(trifluoromethyl)-1,4-dioxaspiro[4.5]dec-6-en-8-yl]-3-methylpenta-2,4-dienal?
5-[8-hydroxy-7,9-dimethyl-9-(trifluoromethyl)-1,4-dioxaspiro[4.5]dec-6-en-8-yl]-3-methylpenta-2,4-dienal has a molecular weight of 346.35 g/mol, XLogP of 3.08, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[8-hydroxy-7,9-dimethyl-9-(trifluoromethyl)-1,4-dioxaspiro[4.5]dec-6-en-8-yl]-3-methylpenta-2,4-dienal is sourced from PubChem (CID 54542634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).