3-butylidene-4,5-dihydro-2-benzofuran-1-one

C12H14O2 — CID 529865

IUPAC3-butylidene-4,5-dihydro-2-benzofuran-1-one
SMILESCCCC=C1OC(=O)C2=C1CCC=C2
InChIInChI=1S/C12H14O2/c1-2-3-8-11-9-6-4-5-7-10(9)12(13)14-11/h5,7-8H,2-4,6H2,1H3
InChIKeyIQVQXVFMNOFTMU-UHFFFAOYSA-N
MW190.24 g/mol
LogP2.87
Rot. Bonds2

About 3-butylidene-4,5-dihydro-2-benzofuran-1-one

3-butylidene-4,5-dihydro-2-benzofuran-1-one (PubChem CID 529865) has the molecular formula C12H14O2 and a molecular weight of 190.24 g/mol. Its IUPAC name is 3-butylidene-4,5-dihydro-2-benzofuran-1-one.

Molecular Properties

Compound Name3-butylidene-4,5-dihydro-2-benzofuran-1-one
PubChem CID529865
Molecular FormulaC12H14O2
Molecular Weight190.24 g/mol
Exact Mass190.10
IUPAC Name3-butylidene-4,5-dihydro-2-benzofuran-1-one
SMILESCCCC=C1OC(=O)C2=C1CCC=C2
InChIInChI=1S/C12H14O2/c1-2-3-8-11-9-6-4-5-7-10(9)12(13)14-11/h5,7-8H,2-4,6H2,1H3
InChIKeyIQVQXVFMNOFTMU-UHFFFAOYSA-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
3,4-Dimethyl-5-pentylidenefuran-2(5H)-one
CID 13051
3-N-Butyl-4,5-Dihydrophthalide
CID 173843
5,6-Dihydro-3,6-dimethylbenzofuran-2(4H)-one
CID 3018936
Bovolide
CID 6433214
(6R)-5,6-Dihydro-3,6-dimethyl-2(4H)-benzofuranone
CID 71587277
(E)-3-Butylidene-4,5-dihydroisobenzofuran-1(3H)-one
CID 5877292
Npc161706
CID 11241196
3-N-butyl-4,5-dihydrophthalide, (S)-
CID 3085257
2H-Pyran-2-one, 4-methyl-6-pentyl-
CID 11401122
4-Ethyl-6-methylpyran-2-one
CID 13758628
3-(2-Methylpropylidene)-3alpha,4-dihydro-1(3H)-isobenzofuranone
CID 131751246

Frequently Asked Questions

What is the IUPAC name of 3-butylidene-4,5-dihydro-2-benzofuran-1-one?
The IUPAC name of 3-butylidene-4,5-dihydro-2-benzofuran-1-one (CID 529865) is 3-butylidene-4,5-dihydro-2-benzofuran-1-one.
What is the SMILES notation for 3-butylidene-4,5-dihydro-2-benzofuran-1-one?
The canonical SMILES for 3-butylidene-4,5-dihydro-2-benzofuran-1-one is CCCC=C1OC(=O)C2=C1CCC=C2.
What is the InChIKey of 3-butylidene-4,5-dihydro-2-benzofuran-1-one?
The InChIKey is IQVQXVFMNOFTMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O2/c1-2-3-8-11-9-6-4-5-7-10(9)12(13)14-11/h5,7-8H,2-4,6H2,1H3.
What are the key properties of 3-butylidene-4,5-dihydro-2-benzofuran-1-one?
3-butylidene-4,5-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 3-butylidene-4,5-dihydro-2-benzofuran-1-one is sourced from PubChem (CID 529865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).