(2-oxo-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-3-yl) 2-methylbutanoate

C13H20O4 — CID 59711499

IUPAC(2-oxo-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-3-yl) 2-methylbutanoate
SMILESCCC(C)C(=O)OC1C(=O)OC2CCCCC21
InChIInChI=1S/C13H20O4/c1-3-8(2)12(14)17-11-9-6-4-5-7-10(9)16-13(11)15/h8-11H,3-7H2,1-2H3
InChIKeyBQOXGVWOTBGRHD-UHFFFAOYSA-N
MW240.30 g/mol
LogP2.06
Rot. Bonds3

About (2-oxo-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-3-yl) 2-methylbutanoate

(2-oxo-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-3-yl) 2-methylbutanoate (PubChem CID 59711499) has the molecular formula C13H20O4 and a molecular weight of 240.30 g/mol. Its IUPAC name is (2-oxo-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-3-yl) 2-methylbutanoate.

Molecular Properties

Compound Name(2-oxo-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-3-yl) 2-methylbutanoate
PubChem CID59711499
Molecular FormulaC13H20O4
Molecular Weight240.30 g/mol
Exact Mass240.14
IUPAC Name(2-oxo-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-3-yl) 2-methylbutanoate
SMILESCCC(C)C(=O)OC1C(=O)OC2CCCCC21
InChIInChI=1S/C13H20O4/c1-3-8(2)12(14)17-11-9-6-4-5-7-10(9)16-13(11)15/h8-11H,3-7H2,1-2H3
InChIKeyBQOXGVWOTBGRHD-UHFFFAOYSA-N
XLogP2.06
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.30
LogP ≤ 52.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (2-oxo-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-3-yl) 2-methylbutanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2(3H)-Benzofuranone, 3-ethylhexahydro-
CID 108245
(3R,3aS,7aS)-3-Ethylhexahydro-1-benzofuran-2(3H)-one
CID 92284489
3-Cyclohexyl-6-methyl-1,4-dioxane-2,5-dione
CID 57809484
methyl (1R,3aS,7aR)-3-oxo-3a,4,5,6,7,7a-hexahydro-1H-2-benzofuran-1-carboxylate
CID 10878117
(3S,3aS,7aS)-3-ethyl-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-2-one
CID 92285597
(3R,3aS,7aR)-3-ethyl-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-2-one
CID 100913081
methyl (2S)-2-acetyloxy-2-cyclohexylacetate
CID 101044598
[(3R)-4,4-dimethyl-2-oxooxolan-3-yl] (2S)-3-cyclohexyl-2-iodopropanoate
CID 134919574
[(3R)-4,4-dimethyl-2-oxooxolan-3-yl] (2R)-3-cyclohexyl-2-iodopropanoate
CID 134919596
(3S,3aS)-3-ethyl-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-2-one
CID 139265861
(3R,3aS)-3-ethyl-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-2-one
CID 139265868
1-Oxo-1-(propan-2-yloxy)propan-2-yl cyclohexanecarboxylate
CID 272174

Frequently Asked Questions

What is the IUPAC name of (2-oxo-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-3-yl) 2-methylbutanoate?
The IUPAC name of (2-oxo-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-3-yl) 2-methylbutanoate (CID 59711499) is (2-oxo-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-3-yl) 2-methylbutanoate.
What is the SMILES notation for (2-oxo-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-3-yl) 2-methylbutanoate?
The canonical SMILES for (2-oxo-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-3-yl) 2-methylbutanoate is CCC(C)C(=O)OC1C(=O)OC2CCCCC21.
What is the InChIKey of (2-oxo-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-3-yl) 2-methylbutanoate?
The InChIKey is BQOXGVWOTBGRHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O4/c1-3-8(2)12(14)17-11-9-6-4-5-7-10(9)16-13(11)15/h8-11H,3-7H2,1-2H3.
What are the key properties of (2-oxo-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-3-yl) 2-methylbutanoate?
(2-oxo-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-3-yl) 2-methylbutanoate has a molecular weight of 240.30 g/mol, XLogP of 2.06, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-oxo-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-3-yl) 2-methylbutanoate is sourced from PubChem (CID 59711499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).