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

C14H22O4 — CID 59711374

IUPAC(2-oxo-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-3-yl) 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OC1C(=O)OC2CCCCC21
InChIInChI=1S/C14H22O4/c1-4-14(2,3)13(16)18-11-9-7-5-6-8-10(9)17-12(11)15/h9-11H,4-8H2,1-3H3
InChIKeyNMXBKWJTNVAWDF-UHFFFAOYSA-N
MW254.33 g/mol
LogP2.45
Rot. Bonds3

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

(2-oxo-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-3-yl) 2,2-dimethylbutanoate (PubChem CID 59711374) has the molecular formula C14H22O4 and a molecular weight of 254.33 g/mol. Its IUPAC name is (2-oxo-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-3-yl) 2,2-dimethylbutanoate.

Molecular Properties

Compound Name(2-oxo-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-3-yl) 2,2-dimethylbutanoate
PubChem CID59711374
Molecular FormulaC14H22O4
Molecular Weight254.33 g/mol
Exact Mass254.15
IUPAC Name(2-oxo-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-3-yl) 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OC1C(=O)OC2CCCCC21
InChIInChI=1S/C14H22O4/c1-4-14(2,3)13(16)18-11-9-7-5-6-8-10(9)17-12(11)15/h9-11H,4-8H2,1-3H3
InChIKeyNMXBKWJTNVAWDF-UHFFFAOYSA-N
XLogP2.45
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.33
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

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Related Compounds

[(3R)-4,4-dimethyl-2-oxooxolan-3-yl] octanoate
CID 155531685
(6,6,7,7-Tetrafluoro-2-oxo-1-oxaspiro[4.5]decan-3-yl) 2,2-dimethylbutanoate
CID 58205878
3,3-dimethylhexahydro-1-benzofuran-2(3H)-one
CID 12294276
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
(3aR,7aR)-3a-propan-2-yl-3,4,5,6,7,7a-hexahydro-1-benzofuran-2-one
CID 12789074
Ethyl 2-acetyloxy-2-cyclohexylacetate
CID 12250252
(1-Ethoxy-3-methyl-1-oxobutan-2-yl) 1-methylcyclohexane-1-carboxylate
CID 58097045
(2-Oxo-1-oxaspiro[4.5]decan-3-yl) 2,2-dimethylbutanoate
CID 58819239
(2-oxo-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-3-yl) 2-methylbutanoate
CID 59711499
(7-cyano-2-oxo-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-3-yl) 2,2-dimethylbutanoate
CID 59815454

Frequently Asked Questions

What is the IUPAC name of (2-oxo-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-3-yl) 2,2-dimethylbutanoate?
The IUPAC name of (2-oxo-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-3-yl) 2,2-dimethylbutanoate (CID 59711374) is (2-oxo-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-3-yl) 2,2-dimethylbutanoate.
What is the SMILES notation for (2-oxo-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-3-yl) 2,2-dimethylbutanoate?
The canonical SMILES for (2-oxo-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-3-yl) 2,2-dimethylbutanoate is CCC(C)(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) 2,2-dimethylbutanoate?
The InChIKey is NMXBKWJTNVAWDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22O4/c1-4-14(2,3)13(16)18-11-9-7-5-6-8-10(9)17-12(11)15/h9-11H,4-8H2,1-3H3.
What are the key properties of (2-oxo-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-3-yl) 2,2-dimethylbutanoate?
(2-oxo-3a,4,5,6,7,7a-hexahydro-3H-1-benzofuran-3-yl) 2,2-dimethylbutanoate has a molecular weight of 254.33 g/mol, XLogP of 2.45, 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) 2,2-dimethylbutanoate is sourced from PubChem (CID 59711374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).