3-butan-2-yl-4,5-dihydro-3H-2-benzofuran-1-one

C12H16O2 — CID 71439031

IUPAC3-butan-2-yl-4,5-dihydro-3H-2-benzofuran-1-one
SMILESCCC(C)C1OC(=O)C2=C1CCC=C2
InChIInChI=1S/C12H16O2/c1-3-8(2)11-9-6-4-5-7-10(9)12(13)14-11/h5,7-8,11H,3-4,6H2,1-2H3
InChIKeySEZQGXNQJVHRSW-UHFFFAOYSA-N
MW192.26 g/mol
LogP2.60
Rot. Bonds2

About 3-butan-2-yl-4,5-dihydro-3H-2-benzofuran-1-one

3-butan-2-yl-4,5-dihydro-3H-2-benzofuran-1-one (PubChem CID 71439031) has the molecular formula C12H16O2 and a molecular weight of 192.26 g/mol. Its IUPAC name is 3-butan-2-yl-4,5-dihydro-3H-2-benzofuran-1-one.

Molecular Properties

Compound Name3-butan-2-yl-4,5-dihydro-3H-2-benzofuran-1-one
PubChem CID71439031
Molecular FormulaC12H16O2
Molecular Weight192.26 g/mol
Exact Mass192.12
IUPAC Name3-butan-2-yl-4,5-dihydro-3H-2-benzofuran-1-one
SMILESCCC(C)C1OC(=O)C2=C1CCC=C2
InChIInChI=1S/C12H16O2/c1-3-8(2)11-9-6-4-5-7-10(9)12(13)14-11/h5,7-8,11H,3-4,6H2,1-2H3
InChIKeySEZQGXNQJVHRSW-UHFFFAOYSA-N
XLogP2.60
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.26
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

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3-N-butyl-4,5-dihydrophthalide, (S)-
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:3n-Valeryl-4,5-dihydrophthalide
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butan-2-yl (2E,4E)-3,7,11-trimethyldodeca-2,4-dienoate
CID 21437623
propan-2-yl (2E,4E)-3,7,11-trimethyldodeca-2,4-dienoate
CID 21437691
ethyl (2E,4E)-10-methoxy-3,7,11-trimethyldodeca-2,4-dienoate
CID 21522924
(9aS,9bR)-3,6,9-trimethyl-5,7,9a,9b-tetrahydro-4H-azuleno[4,5-b]furan-2-one
CID 11117870
Podoandin
CID 197463
(R)-3-Butyl-4,5-dihydroisobenzofuran-1(3H)-one
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CID 146684008
CID 146684008
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Frequently Asked Questions

What is the IUPAC name of 3-butan-2-yl-4,5-dihydro-3H-2-benzofuran-1-one?
The IUPAC name of 3-butan-2-yl-4,5-dihydro-3H-2-benzofuran-1-one (CID 71439031) is 3-butan-2-yl-4,5-dihydro-3H-2-benzofuran-1-one.
What is the SMILES notation for 3-butan-2-yl-4,5-dihydro-3H-2-benzofuran-1-one?
The canonical SMILES for 3-butan-2-yl-4,5-dihydro-3H-2-benzofuran-1-one is CCC(C)C1OC(=O)C2=C1CCC=C2.
What is the InChIKey of 3-butan-2-yl-4,5-dihydro-3H-2-benzofuran-1-one?
The InChIKey is SEZQGXNQJVHRSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O2/c1-3-8(2)11-9-6-4-5-7-10(9)12(13)14-11/h5,7-8,11H,3-4,6H2,1-2H3.
What are the key properties of 3-butan-2-yl-4,5-dihydro-3H-2-benzofuran-1-one?
3-butan-2-yl-4,5-dihydro-3H-2-benzofuran-1-one has a molecular weight of 192.26 g/mol, XLogP of 2.60, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butan-2-yl-4,5-dihydro-3H-2-benzofuran-1-one is sourced from PubChem (CID 71439031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).