2,6,6-trimethyl-2-prop-1-en-2-yl-5,7-dihydro-3H-1-benzofuran-4-one

C14H20O2 — CID 15448215

IUPAC2,6,6-trimethyl-2-prop-1-en-2-yl-5,7-dihydro-3H-1-benzofuran-4-one
SMILESC=C(C)C1(C)CC2=C(CC(C)(C)CC2=O)O1
InChIInChI=1S/C14H20O2/c1-9(2)14(5)6-10-11(15)7-13(3,4)8-12(10)16-14/h1,6-8H2,2-5H3
InChIKeyAOHJKTFFGZEHNK-UHFFFAOYSA-N
MW220.31 g/mol
LogP3.38
Rot. Bonds1

About 2,6,6-trimethyl-2-prop-1-en-2-yl-5,7-dihydro-3H-1-benzofuran-4-one

2,6,6-trimethyl-2-prop-1-en-2-yl-5,7-dihydro-3H-1-benzofuran-4-one (PubChem CID 15448215) has the molecular formula C14H20O2 and a molecular weight of 220.31 g/mol. Its IUPAC name is 2,6,6-trimethyl-2-prop-1-en-2-yl-5,7-dihydro-3H-1-benzofuran-4-one.

Molecular Properties

Compound Name2,6,6-trimethyl-2-prop-1-en-2-yl-5,7-dihydro-3H-1-benzofuran-4-one
PubChem CID15448215
Molecular FormulaC14H20O2
Molecular Weight220.31 g/mol
Exact Mass220.15
IUPAC Name2,6,6-trimethyl-2-prop-1-en-2-yl-5,7-dihydro-3H-1-benzofuran-4-one
SMILESC=C(C)C1(C)CC2=C(CC(C)(C)CC2=O)O1
InChIInChI=1S/C14H20O2/c1-9(2)14(5)6-10-11(15)7-13(3,4)8-12(10)16-14/h1,6-8H2,2-5H3
InChIKeyAOHJKTFFGZEHNK-UHFFFAOYSA-N
XLogP3.38
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.31
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2,6,10,10-Tetramethyl-1-oxaspiro(4,5)deca-2,6-dien-8-one
CID 44147198
8,9-Dehydrotheaspirone
CID 11745805
(5R)-2,6,10,10-Tetramethyl-1-oxaspiro[4.5]deca-2,6-dien-8-one
CID 71348468
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
3,3,5,5,8,8-Hexamethyl-7-oxabicyclo[4.3.0]non-1(6)-ene-2,4-dione
CID 90993214
(3aS,8bS)-6,6-dimethyl-3a,5,7,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-8-one
CID 101395709
2,6,6-trimethyl-2-(4-methylcyclohex-3-en-1-yl)-5,7-dihydro-3H-1-benzofuran-4-one
CID 10333575

Frequently Asked Questions

What is the IUPAC name of 2,6,6-trimethyl-2-prop-1-en-2-yl-5,7-dihydro-3H-1-benzofuran-4-one?
The IUPAC name of 2,6,6-trimethyl-2-prop-1-en-2-yl-5,7-dihydro-3H-1-benzofuran-4-one (CID 15448215) is 2,6,6-trimethyl-2-prop-1-en-2-yl-5,7-dihydro-3H-1-benzofuran-4-one.
What is the SMILES notation for 2,6,6-trimethyl-2-prop-1-en-2-yl-5,7-dihydro-3H-1-benzofuran-4-one?
The canonical SMILES for 2,6,6-trimethyl-2-prop-1-en-2-yl-5,7-dihydro-3H-1-benzofuran-4-one is C=C(C)C1(C)CC2=C(CC(C)(C)CC2=O)O1.
What is the InChIKey of 2,6,6-trimethyl-2-prop-1-en-2-yl-5,7-dihydro-3H-1-benzofuran-4-one?
The InChIKey is AOHJKTFFGZEHNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O2/c1-9(2)14(5)6-10-11(15)7-13(3,4)8-12(10)16-14/h1,6-8H2,2-5H3.
What are the key properties of 2,6,6-trimethyl-2-prop-1-en-2-yl-5,7-dihydro-3H-1-benzofuran-4-one?
2,6,6-trimethyl-2-prop-1-en-2-yl-5,7-dihydro-3H-1-benzofuran-4-one has a molecular weight of 220.31 g/mol, XLogP of 3.38, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6,6-trimethyl-2-prop-1-en-2-yl-5,7-dihydro-3H-1-benzofuran-4-one is sourced from PubChem (CID 15448215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).