(3Z)-3-butylidene-6,7-dihydro-2-benzofuran-1-one

C12H14O2 — CID 71597749

IUPAC(3Z)-3-butylidene-6,7-dihydro-2-benzofuran-1-one
SMILESCCC/C=C1\OC(=O)C2=C1C=CCC2
InChIInChI=1S/C12H14O2/c1-2-3-8-11-9-6-4-5-7-10(9)12(13)14-11/h4,6,8H,2-3,5,7H2,1H3/b11-8-
InChIKeyIEEZMHIRSMMXSL-FLIBITNWSA-N
MW190.24 g/mol
LogP2.87
Rot. Bonds2

About (3Z)-3-butylidene-6,7-dihydro-2-benzofuran-1-one

(3Z)-3-butylidene-6,7-dihydro-2-benzofuran-1-one (PubChem CID 71597749) has the molecular formula C12H14O2 and a molecular weight of 190.24 g/mol. Its IUPAC name is (3Z)-3-butylidene-6,7-dihydro-2-benzofuran-1-one.

Molecular Properties

Compound Name(3Z)-3-butylidene-6,7-dihydro-2-benzofuran-1-one
PubChem CID71597749
Molecular FormulaC12H14O2
Molecular Weight190.24 g/mol
Exact Mass190.10
IUPAC Name(3Z)-3-butylidene-6,7-dihydro-2-benzofuran-1-one
SMILESCCC/C=C1\OC(=O)C2=C1C=CCC2
InChIInChI=1S/C12H14O2/c1-2-3-8-11-9-6-4-5-7-10(9)12(13)14-11/h4,6,8H,2-3,5,7H2,1H3/b11-8-
InChIKeyIEEZMHIRSMMXSL-FLIBITNWSA-N
XLogP2.87
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.24
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

Ligustilide
CID 5319022
(E)-3-Butylidene-4,5-dihydroisobenzofuran-1(3H)-one
CID 5877292
Methyl (7E)-7-(2E)-2-buten-1-ylidene-1,7-dihydro-1-oxocyclopenta(c)pyran-4-carboxylate
CID 5281541
6-Ethyl-3-(2-methylpropyl)-2H-pyran-2-one
CID 167669
3-Butylidene-1,3,4,5-tetrahydro-2-benzofuran-1-one
CID 529865
3-(2-Methylpropylidene)-3alpha,4-dihydro-1(3H)-isobenzofuranone
CID 131751246
3-Isovalidene-3alpha,4-dihydrophthalide
CID 68469266
Angeloylsenkyunolide F
CID 131752734
(Z)-3-Pentylidene-4,5-dihydroisobenzofuran-1(3H)-one
CID 91719442
6-Ethyl-4-hydroxy-3-propylpyran-2-one
CID 137654188
2H-Pyran-2-one, 6-butyl-4-methyl-
CID 12271151
12-Methyl-2,11-dioxatricyclo[7.4.0.03,7]trideca-1(9),7,12-trien-10-one
CID 44431111

Frequently Asked Questions

What is the IUPAC name of (3Z)-3-butylidene-6,7-dihydro-2-benzofuran-1-one?
The IUPAC name of (3Z)-3-butylidene-6,7-dihydro-2-benzofuran-1-one (CID 71597749) is (3Z)-3-butylidene-6,7-dihydro-2-benzofuran-1-one.
What is the SMILES notation for (3Z)-3-butylidene-6,7-dihydro-2-benzofuran-1-one?
The canonical SMILES for (3Z)-3-butylidene-6,7-dihydro-2-benzofuran-1-one is CCC/C=C1\OC(=O)C2=C1C=CCC2.
What is the InChIKey of (3Z)-3-butylidene-6,7-dihydro-2-benzofuran-1-one?
The InChIKey is IEEZMHIRSMMXSL-FLIBITNWSA-N. The full InChI is InChI=1S/C12H14O2/c1-2-3-8-11-9-6-4-5-7-10(9)12(13)14-11/h4,6,8H,2-3,5,7H2,1H3/b11-8-.
What are the key properties of (3Z)-3-butylidene-6,7-dihydro-2-benzofuran-1-one?
(3Z)-3-butylidene-6,7-dihydro-2-benzofuran-1-one has a molecular weight of 190.24 g/mol, XLogP of 2.87, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-3-butylidene-6,7-dihydro-2-benzofuran-1-one is sourced from PubChem (CID 71597749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).