(3S)-3-butyl-4,5-dihydro-3H-2-benzofuran-1-one

C12H16O2 — CID 3085257

IUPAC(3S)-3-butyl-4,5-dihydro-3H-2-benzofuran-1-one
SMILESCCCC[C@@H]1OC(=O)C2=C1CCC=C2
InChIInChI=1S/C12H16O2/c1-2-3-8-11-9-6-4-5-7-10(9)12(13)14-11/h5,7,11H,2-4,6,8H2,1H3/t11-/m0/s1
InChIKeyZPIKVDODKLJKIN-NSHDSACASA-N
MW192.26 g/mol
LogP2.75
Rot. Bonds3

About (3S)-3-butyl-4,5-dihydro-3H-2-benzofuran-1-one

(3S)-3-butyl-4,5-dihydro-3H-2-benzofuran-1-one (PubChem CID 3085257) has the molecular formula C12H16O2 and a molecular weight of 192.26 g/mol. Its IUPAC name is (3S)-3-butyl-4,5-dihydro-3H-2-benzofuran-1-one.

Molecular Properties

Compound Name(3S)-3-butyl-4,5-dihydro-3H-2-benzofuran-1-one
PubChem CID3085257
Molecular FormulaC12H16O2
Molecular Weight192.26 g/mol
Exact Mass192.12
IUPAC Name(3S)-3-butyl-4,5-dihydro-3H-2-benzofuran-1-one
SMILESCCCC[C@@H]1OC(=O)C2=C1CCC=C2
InChIInChI=1S/C12H16O2/c1-2-3-8-11-9-6-4-5-7-10(9)12(13)14-11/h5,7,11H,2-4,6,8H2,1H3/t11-/m0/s1
InChIKeyZPIKVDODKLJKIN-NSHDSACASA-N
XLogP2.75
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.26
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

Ligustilide
CID 5319022
Massoia Lactone
CID 642793
3-N-Butyl-4,5-Dihydrophthalide
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(+-)-Massoia lactone
CID 39914
(E)-3-Butylidene-4,5-dihydroisobenzofuran-1(3H)-one
CID 5877292
Appenolide B
CID 6436280
Appenolide C
CID 6444274
(S,E)-3-(Dodeca-1,11-dien-1-yl)-5-methylfuran-2(5H)-one
CID 10879902
(5E,9E,11aS)-3,6,10-Trimethyl-7,8,11,11a-tetrahydrocyclodeca[b]furan-2(4H)-one
CID 44593362
(+)-sarcophytoxin B
CID 14705435
Akolactone A
CID 10085746
[(3E)-3,11-dimethyl-7-methylidenedodeca-1,3,10-trien-6-yl] acetate
CID 10491749

Frequently Asked Questions

What is the IUPAC name of (3S)-3-butyl-4,5-dihydro-3H-2-benzofuran-1-one?
The IUPAC name of (3S)-3-butyl-4,5-dihydro-3H-2-benzofuran-1-one (CID 3085257) is (3S)-3-butyl-4,5-dihydro-3H-2-benzofuran-1-one.
What is the SMILES notation for (3S)-3-butyl-4,5-dihydro-3H-2-benzofuran-1-one?
The canonical SMILES for (3S)-3-butyl-4,5-dihydro-3H-2-benzofuran-1-one is CCCC[C@@H]1OC(=O)C2=C1CCC=C2.
What is the InChIKey of (3S)-3-butyl-4,5-dihydro-3H-2-benzofuran-1-one?
The InChIKey is ZPIKVDODKLJKIN-NSHDSACASA-N. The full InChI is InChI=1S/C12H16O2/c1-2-3-8-11-9-6-4-5-7-10(9)12(13)14-11/h5,7,11H,2-4,6,8H2,1H3/t11-/m0/s1.
What are the key properties of (3S)-3-butyl-4,5-dihydro-3H-2-benzofuran-1-one?
(3S)-3-butyl-4,5-dihydro-3H-2-benzofuran-1-one has a molecular weight of 192.26 g/mol, XLogP of 2.75, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-butyl-4,5-dihydro-3H-2-benzofuran-1-one is sourced from PubChem (CID 3085257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).