2-[(E)-but-2-en-2-yl]-3,5,6,7-tetrahydro-2H-1-benzofuran-4-one

C12H16O2 — CID 11344540

IUPAC2-[(E)-but-2-en-2-yl]-3,5,6,7-tetrahydro-2H-1-benzofuran-4-one
SMILESC/C=C(\C)C1CC2=C(CCCC2=O)O1
InChIInChI=1S/C12H16O2/c1-3-8(2)12-7-9-10(13)5-4-6-11(9)14-12/h3,12H,4-7H2,1-2H3/b8-3+
InChIKeyMTDHAJBDGYCYOJ-FPYGCLRLSA-N
MW192.26 g/mol
LogP2.75
Rot. Bonds1

About 2-[(E)-but-2-en-2-yl]-3,5,6,7-tetrahydro-2H-1-benzofuran-4-one

2-[(E)-but-2-en-2-yl]-3,5,6,7-tetrahydro-2H-1-benzofuran-4-one (PubChem CID 11344540) has the molecular formula C12H16O2 and a molecular weight of 192.26 g/mol. Its IUPAC name is 2-[(E)-but-2-en-2-yl]-3,5,6,7-tetrahydro-2H-1-benzofuran-4-one.

Molecular Properties

Compound Name2-[(E)-but-2-en-2-yl]-3,5,6,7-tetrahydro-2H-1-benzofuran-4-one
PubChem CID11344540
Molecular FormulaC12H16O2
Molecular Weight192.26 g/mol
Exact Mass192.12
IUPAC Name2-[(E)-but-2-en-2-yl]-3,5,6,7-tetrahydro-2H-1-benzofuran-4-one
SMILESC/C=C(\C)C1CC2=C(CCCC2=O)O1
InChIInChI=1S/C12H16O2/c1-3-8(2)12-7-9-10(13)5-4-6-11(9)14-12/h3,12H,4-7H2,1-2H3/b8-3+
InChIKeyMTDHAJBDGYCYOJ-FPYGCLRLSA-N
XLogP2.75
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.26
LogP ≤ 52.75
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

Trichodermaketone D
CID 46833710
Trichodermaketone C
CID 46833711
(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
(2R)-2-[(E)-prop-1-enyl]-3,5,6,7-tetrahydro-2H-cyclopenta[b]pyran-4-one
CID 16220370
(3aS,8bS)-6,6-dimethyl-3a,5,7,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-8-one
CID 101395709
2-[(E)-prop-1-enyl]-3,5,6,7-tetrahydro-2H-cyclopenta[b]pyran-4-one
CID 102385261
2-butyl-3,5,6,7-tetrahydro-2H-1-benzofuran-4-one
CID 132536555
2-[(Z)-oct-1-en-3-ynyl]-3,5,6,7-tetrahydro-2H-cyclopenta[b]pyran-4-one
CID 135016262
6,6-dimethyl-3a,5,7,8b-tetrahydro-1H-cyclopenta[b][1]benzofuran-8-one
CID 10679719
1(2H)-Dibenzofuranone, 3,4,5a,8,9,9a-hexahydro-3,3-dimethyl-
CID 10798872
3-methylidene-6,7-dihydro-5H-1-benzofuran-4-one
CID 11040864

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-but-2-en-2-yl]-3,5,6,7-tetrahydro-2H-1-benzofuran-4-one?
The IUPAC name of 2-[(E)-but-2-en-2-yl]-3,5,6,7-tetrahydro-2H-1-benzofuran-4-one (CID 11344540) is 2-[(E)-but-2-en-2-yl]-3,5,6,7-tetrahydro-2H-1-benzofuran-4-one.
What is the SMILES notation for 2-[(E)-but-2-en-2-yl]-3,5,6,7-tetrahydro-2H-1-benzofuran-4-one?
The canonical SMILES for 2-[(E)-but-2-en-2-yl]-3,5,6,7-tetrahydro-2H-1-benzofuran-4-one is C/C=C(\C)C1CC2=C(CCCC2=O)O1.
What is the InChIKey of 2-[(E)-but-2-en-2-yl]-3,5,6,7-tetrahydro-2H-1-benzofuran-4-one?
The InChIKey is MTDHAJBDGYCYOJ-FPYGCLRLSA-N. The full InChI is InChI=1S/C12H16O2/c1-3-8(2)12-7-9-10(13)5-4-6-11(9)14-12/h3,12H,4-7H2,1-2H3/b8-3+.
What are the key properties of 2-[(E)-but-2-en-2-yl]-3,5,6,7-tetrahydro-2H-1-benzofuran-4-one?
2-[(E)-but-2-en-2-yl]-3,5,6,7-tetrahydro-2H-1-benzofuran-4-one has a molecular weight of 192.26 g/mol, XLogP of 2.75, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-but-2-en-2-yl]-3,5,6,7-tetrahydro-2H-1-benzofuran-4-one is sourced from PubChem (CID 11344540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).