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

C12H14O2 — CID 91182135

IUPAC3-butylidene-3a,4-dihydro-2-benzofuran-1-one
SMILESCCCC=C1OC(=O)C2=CC=CCC12
InChIInChI=1S/C12H14O2/c1-2-3-8-11-9-6-4-5-7-10(9)12(13)14-11/h4-5,7-9H,2-3,6H2,1H3
InChIKeyHYBKZIMAEUOFDE-UHFFFAOYSA-N
MW190.24 g/mol
LogP2.73
Rot. Bonds2

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

3-butylidene-3a,4-dihydro-2-benzofuran-1-one (PubChem CID 91182135) has the molecular formula C12H14O2 and a molecular weight of 190.24 g/mol. Its IUPAC name is 3-butylidene-3a,4-dihydro-2-benzofuran-1-one.

Molecular Properties

Compound Name3-butylidene-3a,4-dihydro-2-benzofuran-1-one
PubChem CID91182135
Molecular FormulaC12H14O2
Molecular Weight190.24 g/mol
Exact Mass190.10
IUPAC Name3-butylidene-3a,4-dihydro-2-benzofuran-1-one
SMILESCCCC=C1OC(=O)C2=CC=CCC12
InChIInChI=1S/C12H14O2/c1-2-3-8-11-9-6-4-5-7-10(9)12(13)14-11/h4-5,7-9H,2-3,6H2,1H3
InChIKeyHYBKZIMAEUOFDE-UHFFFAOYSA-N
XLogP2.73
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 ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-butylidene-3a,4-dihydro-2-benzofuran-1-one?
The IUPAC name of 3-butylidene-3a,4-dihydro-2-benzofuran-1-one (CID 91182135) is 3-butylidene-3a,4-dihydro-2-benzofuran-1-one.
What is the SMILES notation for 3-butylidene-3a,4-dihydro-2-benzofuran-1-one?
The canonical SMILES for 3-butylidene-3a,4-dihydro-2-benzofuran-1-one is CCCC=C1OC(=O)C2=CC=CCC12.
What is the InChIKey of 3-butylidene-3a,4-dihydro-2-benzofuran-1-one?
The InChIKey is HYBKZIMAEUOFDE-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/h4-5,7-9H,2-3,6H2,1H3.
What are the key properties of 3-butylidene-3a,4-dihydro-2-benzofuran-1-one?
3-butylidene-3a,4-dihydro-2-benzofuran-1-one has a molecular weight of 190.24 g/mol, XLogP of 2.73, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butylidene-3a,4-dihydro-2-benzofuran-1-one is sourced from PubChem (CID 91182135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).