3-but-1-en-2-yl-3H-2-benzofuran-1-one

C12H12O2 — CID 57033471

IUPAC3-but-1-en-2-yl-3H-2-benzofuran-1-one
SMILESC=C(CC)C1OC(=O)c2ccccc21
InChIInChI=1S/C12H12O2/c1-3-8(2)11-9-6-4-5-7-10(9)12(13)14-11/h4-7,11H,2-3H2,1H3
InChIKeyBFDMKSRJOPYSNR-UHFFFAOYSA-N
MW188.23 g/mol
LogP2.86
Rot. Bonds2

About 3-but-1-en-2-yl-3H-2-benzofuran-1-one

3-but-1-en-2-yl-3H-2-benzofuran-1-one (PubChem CID 57033471) has the molecular formula C12H12O2 and a molecular weight of 188.23 g/mol. Its IUPAC name is 3-but-1-en-2-yl-3H-2-benzofuran-1-one.

Molecular Properties

Compound Name3-but-1-en-2-yl-3H-2-benzofuran-1-one
PubChem CID57033471
Molecular FormulaC12H12O2
Molecular Weight188.23 g/mol
Exact Mass188.08
IUPAC Name3-but-1-en-2-yl-3H-2-benzofuran-1-one
SMILESC=C(CC)C1OC(=O)c2ccccc21
InChIInChI=1S/C12H12O2/c1-3-8(2)11-9-6-4-5-7-10(9)12(13)14-11/h4-7,11H,2-3H2,1H3
InChIKeyBFDMKSRJOPYSNR-UHFFFAOYSA-N
XLogP2.86
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.23
LogP ≤ 52.86
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

(1R)-3-oxo-1H-2-benzofuran-1-carboxylate
CID 6946870
ethane;3-hydroperoxy-3H-2-benzofuran-1-one;propane
CID 142374192
3-[1-(1H-indol-2-yl)ethenyl]-3H-2-benzofuran-1-one
CID 19758388
3-[(2S)-butan-2-yl]-3H-2-benzofuran-1-one
CID 90910202
phenyl 3-oxo-1H-2-benzofuran-1-carboxylate
CID 174731238
3-(3,3,3-trifluoroprop-1-en-2-yloxy)-3H-2-benzofuran-1-one
CID 159754527
3-(2-methylpropoxy)-3H-2-benzofuran-1-one
CID 11367744
(3R)-3-[(1S)-1-hydroxyethyl]-3H-2-benzofuran-1-one
CID 131155996
(3S)-3-[(1S)-1-hydroxyethyl]-3H-2-benzofuran-1-one
CID 131041803
3-[(E)-2-(dimethylamino)-1-nitroethenyl]-3H-2-benzofuran-1-one
CID 6065054
(3R)-3-[(E)-2-(dimethylamino)-1-nitroethenyl]-3H-2-benzofuran-1-one
CID 1478401
3-[2-(dimethylamino)-1-nitroethenyl]-3H-2-benzofuran-1-one
CID 4309362

Frequently Asked Questions

What is the IUPAC name of 3-but-1-en-2-yl-3H-2-benzofuran-1-one?
The IUPAC name of 3-but-1-en-2-yl-3H-2-benzofuran-1-one (CID 57033471) is 3-but-1-en-2-yl-3H-2-benzofuran-1-one.
What is the SMILES notation for 3-but-1-en-2-yl-3H-2-benzofuran-1-one?
The canonical SMILES for 3-but-1-en-2-yl-3H-2-benzofuran-1-one is C=C(CC)C1OC(=O)c2ccccc21.
What is the InChIKey of 3-but-1-en-2-yl-3H-2-benzofuran-1-one?
The InChIKey is BFDMKSRJOPYSNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12O2/c1-3-8(2)11-9-6-4-5-7-10(9)12(13)14-11/h4-7,11H,2-3H2,1H3.
What are the key properties of 3-but-1-en-2-yl-3H-2-benzofuran-1-one?
3-but-1-en-2-yl-3H-2-benzofuran-1-one has a molecular weight of 188.23 g/mol, XLogP of 2.86, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-but-1-en-2-yl-3H-2-benzofuran-1-one is sourced from PubChem (CID 57033471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).