2,2-dimethyl-6-prop-1-en-2-yloxy-3a,7a-dihydro-1-benzofuran-3-one

C13H16O3 — CID 142960529

IUPAC2,2-dimethyl-6-prop-1-en-2-yloxy-3a,7a-dihydro-1-benzofuran-3-one
SMILESC=C(C)OC1=CC2OC(C)(C)C(=O)C2C=C1
InChIInChI=1S/C13H16O3/c1-8(2)15-9-5-6-10-11(7-9)16-13(3,4)12(10)14/h5-7,10-11H,1H2,2-4H3
InChIKeyGGUJLLUOTUKZAA-UHFFFAOYSA-N
MW220.27 g/mol
LogP2.35
Rot. Bonds2

About 2,2-dimethyl-6-prop-1-en-2-yloxy-3a,7a-dihydro-1-benzofuran-3-one

2,2-dimethyl-6-prop-1-en-2-yloxy-3a,7a-dihydro-1-benzofuran-3-one (PubChem CID 142960529) has the molecular formula C13H16O3 and a molecular weight of 220.27 g/mol. Its IUPAC name is 2,2-dimethyl-6-prop-1-en-2-yloxy-3a,7a-dihydro-1-benzofuran-3-one.

Molecular Properties

Compound Name2,2-dimethyl-6-prop-1-en-2-yloxy-3a,7a-dihydro-1-benzofuran-3-one
PubChem CID142960529
Molecular FormulaC13H16O3
Molecular Weight220.27 g/mol
Exact Mass220.11
IUPAC Name2,2-dimethyl-6-prop-1-en-2-yloxy-3a,7a-dihydro-1-benzofuran-3-one
SMILESC=C(C)OC1=CC2OC(C)(C)C(=O)C2C=C1
InChIInChI=1S/C13H16O3/c1-8(2)15-9-5-6-10-11(7-9)16-13(3,4)12(10)14/h5-7,10-11H,1H2,2-4H3
InChIKeyGGUJLLUOTUKZAA-UHFFFAOYSA-N
XLogP2.35
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.27
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Related Compounds

[(2E)-4-[(E)-3-(5,5-dimethyl-4-oxooxolan-2-yl)prop-2-enoxy]penta-2,4-dien-2-yl] acetate
CID 44299068
3a,7a-Dihydro-1-benzofuran-3-one
CID 57276931
Spiro[3a,4,5,7a-tetrahydro-1-benzofuran-2,4'-pyran]-3-one
CID 68754708
7-Methoxy-3a,7a-dihydro-1-benzofuran-3-one
CID 91663128
1-(7-Oxabicyclo[4.1.0]hepta-2,4-dien-1-yl)propan-1-one
CID 140997049
(4E)-4-[(4-methoxy-5-methylcyclohexa-1,3-dien-1-yl)methylidene]-2,2,5,5-tetramethyloxolan-3-one
CID 142147874
ethane;(2Z)-2-[(Z)-2-methyl-2-prop-2-enylpent-3-enylidene]-3a,7a-dihydro-1-benzofuran-3-one
CID 142147877
(2S,4S)-2-[(1E)-buta-1,3-dienyl]-4-[(1E,3E)-penta-1,3-dienyl]oxolan-3-one
CID 102389980
(2Z)-2-[(Z)-2-methyl-2-prop-2-enylpent-3-enylidene]-3a,7a-dihydro-1-benzofuran-3-one
CID 142147878

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-6-prop-1-en-2-yloxy-3a,7a-dihydro-1-benzofuran-3-one?
The IUPAC name of 2,2-dimethyl-6-prop-1-en-2-yloxy-3a,7a-dihydro-1-benzofuran-3-one (CID 142960529) is 2,2-dimethyl-6-prop-1-en-2-yloxy-3a,7a-dihydro-1-benzofuran-3-one.
What is the SMILES notation for 2,2-dimethyl-6-prop-1-en-2-yloxy-3a,7a-dihydro-1-benzofuran-3-one?
The canonical SMILES for 2,2-dimethyl-6-prop-1-en-2-yloxy-3a,7a-dihydro-1-benzofuran-3-one is C=C(C)OC1=CC2OC(C)(C)C(=O)C2C=C1.
What is the InChIKey of 2,2-dimethyl-6-prop-1-en-2-yloxy-3a,7a-dihydro-1-benzofuran-3-one?
The InChIKey is GGUJLLUOTUKZAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O3/c1-8(2)15-9-5-6-10-11(7-9)16-13(3,4)12(10)14/h5-7,10-11H,1H2,2-4H3.
What are the key properties of 2,2-dimethyl-6-prop-1-en-2-yloxy-3a,7a-dihydro-1-benzofuran-3-one?
2,2-dimethyl-6-prop-1-en-2-yloxy-3a,7a-dihydro-1-benzofuran-3-one has a molecular weight of 220.27 g/mol, XLogP of 2.35, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-6-prop-1-en-2-yloxy-3a,7a-dihydro-1-benzofuran-3-one is sourced from PubChem (CID 142960529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).