2,2,6-trimethyl-1-[(E)-2-(2-methyl-1,3-dioxolan-2-yl)ethenyl]-7-oxabicyclo[4.1.0]hept-4-en-3-one

C15H20O4 — CID 5368082

IUPAC2,2,6-trimethyl-1-[(E)-2-(2-methyl-1,3-dioxolan-2-yl)ethenyl]-7-oxabicyclo[4.1.0]hept-4-en-3-one
SMILESCC1(/C=C/C23OC2(C)C=CC(=O)C3(C)C)OCCO1
InChIInChI=1S/C15H20O4/c1-12(2)11(16)5-6-13(3)15(12,19-13)8-7-14(4)17-9-10-18-14/h5-8H,9-10H2,1-4H3/b8-7+
InChIKeyQYQFAKSXCOFHDZ-BQYQJAHWSA-N
MW264.32 g/mol
LogP2.00
Rot. Bonds2

About 2,2,6-trimethyl-1-[(E)-2-(2-methyl-1,3-dioxolan-2-yl)ethenyl]-7-oxabicyclo[4.1.0]hept-4-en-3-one

2,2,6-trimethyl-1-[(E)-2-(2-methyl-1,3-dioxolan-2-yl)ethenyl]-7-oxabicyclo[4.1.0]hept-4-en-3-one (PubChem CID 5368082) has the molecular formula C15H20O4 and a molecular weight of 264.32 g/mol. Its IUPAC name is 2,2,6-trimethyl-1-[(E)-2-(2-methyl-1,3-dioxolan-2-yl)ethenyl]-7-oxabicyclo[4.1.0]hept-4-en-3-one.

Molecular Properties

Compound Name2,2,6-trimethyl-1-[(E)-2-(2-methyl-1,3-dioxolan-2-yl)ethenyl]-7-oxabicyclo[4.1.0]hept-4-en-3-one
PubChem CID5368082
Molecular FormulaC15H20O4
Molecular Weight264.32 g/mol
Exact Mass264.14
IUPAC Name2,2,6-trimethyl-1-[(E)-2-(2-methyl-1,3-dioxolan-2-yl)ethenyl]-7-oxabicyclo[4.1.0]hept-4-en-3-one
SMILESCC1(/C=C/C23OC2(C)C=CC(=O)C3(C)C)OCCO1
InChIInChI=1S/C15H20O4/c1-12(2)11(16)5-6-13(3)15(12,19-13)8-7-14(4)17-9-10-18-14/h5-8H,9-10H2,1-4H3/b8-7+
InChIKeyQYQFAKSXCOFHDZ-BQYQJAHWSA-N
XLogP2.00
TPSA48.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.32
LogP ≤ 52.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

(3aS,7aR)-2,2,3a-trimethyl-4,7a-dihydro-1,3-benzodioxol-5-one
CID 45378978
(2R,3aS,7aR)-2-(2,2-dimethylpropyl)-7a-methyl-3a,4-dihydro-1,3-benzodioxol-5-one
CID 102364650
(3aS,7aR)-2,2,7a-trimethyl-3a,4-dihydro-1,3-benzodioxol-5-one
CID 135023804
1-Ethene,2-(2,2,5a-trimethyl-3-oxo-1a,2,3,5a-tetrahydro-1-benzoxiren-1-yl)-1-(acetoxy)
CID 5363636
9,9-Dimethyl-1,4-dioxaspiro[4.5]dec-6-en-8-one
CID 57734300
6-Tert-butyl-1,4-dioxaspiro[4.5]dec-9-en-8-one
CID 14149173
(4R,5R)-2,2,4-trimethyl-1,3-dioxaspiro[4.4]non-8-en-7-one
CID 21601315
(4S,5R)-2,2,4-trimethyl-1,3-dioxaspiro[4.4]non-8-en-7-one
CID 21601317
(4R,5S)-2,2,4-trimethyl-1,3-dioxaspiro[4.4]non-8-en-7-one
CID 101096669

Frequently Asked Questions

What is the IUPAC name of 2,2,6-trimethyl-1-[(E)-2-(2-methyl-1,3-dioxolan-2-yl)ethenyl]-7-oxabicyclo[4.1.0]hept-4-en-3-one?
The IUPAC name of 2,2,6-trimethyl-1-[(E)-2-(2-methyl-1,3-dioxolan-2-yl)ethenyl]-7-oxabicyclo[4.1.0]hept-4-en-3-one (CID 5368082) is 2,2,6-trimethyl-1-[(E)-2-(2-methyl-1,3-dioxolan-2-yl)ethenyl]-7-oxabicyclo[4.1.0]hept-4-en-3-one.
What is the SMILES notation for 2,2,6-trimethyl-1-[(E)-2-(2-methyl-1,3-dioxolan-2-yl)ethenyl]-7-oxabicyclo[4.1.0]hept-4-en-3-one?
The canonical SMILES for 2,2,6-trimethyl-1-[(E)-2-(2-methyl-1,3-dioxolan-2-yl)ethenyl]-7-oxabicyclo[4.1.0]hept-4-en-3-one is CC1(/C=C/C23OC2(C)C=CC(=O)C3(C)C)OCCO1.
What is the InChIKey of 2,2,6-trimethyl-1-[(E)-2-(2-methyl-1,3-dioxolan-2-yl)ethenyl]-7-oxabicyclo[4.1.0]hept-4-en-3-one?
The InChIKey is QYQFAKSXCOFHDZ-BQYQJAHWSA-N. The full InChI is InChI=1S/C15H20O4/c1-12(2)11(16)5-6-13(3)15(12,19-13)8-7-14(4)17-9-10-18-14/h5-8H,9-10H2,1-4H3/b8-7+.
What are the key properties of 2,2,6-trimethyl-1-[(E)-2-(2-methyl-1,3-dioxolan-2-yl)ethenyl]-7-oxabicyclo[4.1.0]hept-4-en-3-one?
2,2,6-trimethyl-1-[(E)-2-(2-methyl-1,3-dioxolan-2-yl)ethenyl]-7-oxabicyclo[4.1.0]hept-4-en-3-one has a molecular weight of 264.32 g/mol, XLogP of 2.00, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,6-trimethyl-1-[(E)-2-(2-methyl-1,3-dioxolan-2-yl)ethenyl]-7-oxabicyclo[4.1.0]hept-4-en-3-one is sourced from PubChem (CID 5368082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).