6,6-dimethyl-2-prop-1-en-2-yl-2,3,5,7-tetrahydro-1-benzofuran-4-one

C13H18O2 — CID 142730236

IUPAC6,6-dimethyl-2-prop-1-en-2-yl-2,3,5,7-tetrahydro-1-benzofuran-4-one
SMILESC=C(C)C1CC2=C(CC(C)(C)CC2=O)O1
InChIInChI=1S/C13H18O2/c1-8(2)11-5-9-10(14)6-13(3,4)7-12(9)15-11/h11H,1,5-7H2,2-4H3
InChIKeyZHLAOGXFAIJMAK-UHFFFAOYSA-N
MW206.28 g/mol
LogP2.99
Rot. Bonds1

About 6,6-dimethyl-2-prop-1-en-2-yl-2,3,5,7-tetrahydro-1-benzofuran-4-one

6,6-dimethyl-2-prop-1-en-2-yl-2,3,5,7-tetrahydro-1-benzofuran-4-one (PubChem CID 142730236) has the molecular formula C13H18O2 and a molecular weight of 206.28 g/mol. Its IUPAC name is 6,6-dimethyl-2-prop-1-en-2-yl-2,3,5,7-tetrahydro-1-benzofuran-4-one.

Molecular Properties

Compound Name6,6-dimethyl-2-prop-1-en-2-yl-2,3,5,7-tetrahydro-1-benzofuran-4-one
PubChem CID142730236
Molecular FormulaC13H18O2
Molecular Weight206.28 g/mol
Exact Mass206.13
IUPAC Name6,6-dimethyl-2-prop-1-en-2-yl-2,3,5,7-tetrahydro-1-benzofuran-4-one
SMILESC=C(C)C1CC2=C(CC(C)(C)CC2=O)O1
InChIInChI=1S/C13H18O2/c1-8(2)11-5-9-10(14)6-13(3,4)7-12(9)15-11/h11H,1,5-7H2,2-4H3
InChIKeyZHLAOGXFAIJMAK-UHFFFAOYSA-N
XLogP2.99
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.28
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 6,6-dimethyl-2-prop-1-en-2-yl-2,3,5,7-tetrahydro-1-benzofuran-4-one with MolForge

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Launch Full Analysis

Related Compounds

3,3-Dimethyl-2,4,5a,6,7,8,9,9a-octahydrodibenzofuran-1-one
CID 2732728
2-(Iodomethyl)-6,6-dimethyl-2,3,5,7-tetrahydro-1-benzofuran-4-one
CID 11415508
2,3,3-Trimethyl-2,5,6,7-tetrahydro-1-benzofuran-4-one
CID 15618513
(5aS,9aS)-3,3-dimethyl-2,4,5a,8,9,9a-hexahydrodibenzofuran-1-one
CID 10082122
6,6-Dimethyl-2-vinyl-2,3,4,5,6,7-hexahydrobenzo[b]furan-4-one
CID 12717494
3-Ethyl-6,6-dimethyl-3,5,6,7-tetrahydro-1-benzofuran-4(2h)-one
CID 14509549
6,6-Dimethyl-2,3,6,7-tetrahydrobenzofuran-4(5h)-one
CID 15618901
3,6,6-Trimethyl-3,5,6,7-tetrahydro-1-benzo-furan-4(2h)-one
CID 15618904
(3aS,8bS)-6,6-dimethyl-3a,5,7,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-8-one
CID 101395709
(2R,3aS)-3a-methyl-3-methylidene-2-pentyl-5,6-dihydro-1-benzofuran-4-one
CID 101840188
2-(2-Hydroxyethyl)-6,6-dimethyl-3,5,6,7-tetrahydro-1-benzofuran-4(2h)-one
CID 134695022
2-(3-Hydroxypropyl)-6,6-dimethyl-3,5,6,7-tetrahydro-1-benzofuran-4(2h)-one
CID 134695035

Frequently Asked Questions

What is the IUPAC name of 6,6-dimethyl-2-prop-1-en-2-yl-2,3,5,7-tetrahydro-1-benzofuran-4-one?
The IUPAC name of 6,6-dimethyl-2-prop-1-en-2-yl-2,3,5,7-tetrahydro-1-benzofuran-4-one (CID 142730236) is 6,6-dimethyl-2-prop-1-en-2-yl-2,3,5,7-tetrahydro-1-benzofuran-4-one.
What is the SMILES notation for 6,6-dimethyl-2-prop-1-en-2-yl-2,3,5,7-tetrahydro-1-benzofuran-4-one?
The canonical SMILES for 6,6-dimethyl-2-prop-1-en-2-yl-2,3,5,7-tetrahydro-1-benzofuran-4-one is C=C(C)C1CC2=C(CC(C)(C)CC2=O)O1.
What is the InChIKey of 6,6-dimethyl-2-prop-1-en-2-yl-2,3,5,7-tetrahydro-1-benzofuran-4-one?
The InChIKey is ZHLAOGXFAIJMAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O2/c1-8(2)11-5-9-10(14)6-13(3,4)7-12(9)15-11/h11H,1,5-7H2,2-4H3.
What are the key properties of 6,6-dimethyl-2-prop-1-en-2-yl-2,3,5,7-tetrahydro-1-benzofuran-4-one?
6,6-dimethyl-2-prop-1-en-2-yl-2,3,5,7-tetrahydro-1-benzofuran-4-one has a molecular weight of 206.28 g/mol, XLogP of 2.99, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6,6-dimethyl-2-prop-1-en-2-yl-2,3,5,7-tetrahydro-1-benzofuran-4-one is sourced from PubChem (CID 142730236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).