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

C12H16O3 — CID 5321250

IUPAC(3S)-3-butyl-3-hydroxy-4,5-dihydro-2-benzofuran-1-one
SMILESCCCC[C@]1(O)OC(=O)C2=C1CCC=C2
InChIInChI=1S/C12H16O3/c1-2-3-8-12(14)10-7-5-4-6-9(10)11(13)15-12/h4,6,14H,2-3,5,7-8H2,1H3/t12-/m0/s1
InChIKeyJGIFAEPLZJPSHA-LBPRGKRZSA-N
MW208.26 g/mol
LogP2.07
Rot. Bonds3

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

(3S)-3-butyl-3-hydroxy-4,5-dihydro-2-benzofuran-1-one (PubChem CID 5321250) has the molecular formula C12H16O3 and a molecular weight of 208.26 g/mol. Its IUPAC name is (3S)-3-butyl-3-hydroxy-4,5-dihydro-2-benzofuran-1-one.

Molecular Properties

Compound Name(3S)-3-butyl-3-hydroxy-4,5-dihydro-2-benzofuran-1-one
PubChem CID5321250
Molecular FormulaC12H16O3
Molecular Weight208.26 g/mol
Exact Mass208.11
IUPAC Name(3S)-3-butyl-3-hydroxy-4,5-dihydro-2-benzofuran-1-one
SMILESCCCC[C@]1(O)OC(=O)C2=C1CCC=C2
InChIInChI=1S/C12H16O3/c1-2-3-8-12(14)10-7-5-4-6-9(10)11(13)15-12/h4,6,14H,2-3,5,7-8H2,1H3/t12-/m0/s1
InChIKeyJGIFAEPLZJPSHA-LBPRGKRZSA-N
XLogP2.07
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.26
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-butyl-3-hydroxy-4,5-dihydro-2-benzofuran-1-one?
The IUPAC name of (3S)-3-butyl-3-hydroxy-4,5-dihydro-2-benzofuran-1-one (CID 5321250) is (3S)-3-butyl-3-hydroxy-4,5-dihydro-2-benzofuran-1-one.
What is the SMILES notation for (3S)-3-butyl-3-hydroxy-4,5-dihydro-2-benzofuran-1-one?
The canonical SMILES for (3S)-3-butyl-3-hydroxy-4,5-dihydro-2-benzofuran-1-one is CCCC[C@]1(O)OC(=O)C2=C1CCC=C2.
What is the InChIKey of (3S)-3-butyl-3-hydroxy-4,5-dihydro-2-benzofuran-1-one?
The InChIKey is JGIFAEPLZJPSHA-LBPRGKRZSA-N. The full InChI is InChI=1S/C12H16O3/c1-2-3-8-12(14)10-7-5-4-6-9(10)11(13)15-12/h4,6,14H,2-3,5,7-8H2,1H3/t12-/m0/s1.
What are the key properties of (3S)-3-butyl-3-hydroxy-4,5-dihydro-2-benzofuran-1-one?
(3S)-3-butyl-3-hydroxy-4,5-dihydro-2-benzofuran-1-one has a molecular weight of 208.26 g/mol, XLogP of 2.07, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-butyl-3-hydroxy-4,5-dihydro-2-benzofuran-1-one is sourced from PubChem (CID 5321250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).