methyl 4-(1,3-dioxo-2-benzofuran-5-yl)-2,2-dimethylhexanoate

C17H20O5 — CID 59360179

IUPACmethyl 4-(1,3-dioxo-2-benzofuran-5-yl)-2,2-dimethylhexanoate
SMILESCCC(CC(C)(C)C(=O)OC)c1ccc2c(c1)C(=O)OC2=O
InChIInChI=1S/C17H20O5/c1-5-10(9-17(2,3)16(20)21-4)11-6-7-12-13(8-11)15(19)22-14(12)18/h6-8,10H,5,9H2,1-4H3
InChIKeyXSAHQCMIBOTQFL-UHFFFAOYSA-N
MW304.34 g/mol
LogP3.08
Rot. Bonds5

About methyl 4-(1,3-dioxo-2-benzofuran-5-yl)-2,2-dimethylhexanoate

methyl 4-(1,3-dioxo-2-benzofuran-5-yl)-2,2-dimethylhexanoate (PubChem CID 59360179) has the molecular formula C17H20O5 and a molecular weight of 304.34 g/mol. Its IUPAC name is methyl 4-(1,3-dioxo-2-benzofuran-5-yl)-2,2-dimethylhexanoate.

Molecular Properties

Compound Namemethyl 4-(1,3-dioxo-2-benzofuran-5-yl)-2,2-dimethylhexanoate
PubChem CID59360179
Molecular FormulaC17H20O5
Molecular Weight304.34 g/mol
Exact Mass304.13
IUPAC Namemethyl 4-(1,3-dioxo-2-benzofuran-5-yl)-2,2-dimethylhexanoate
SMILESCCC(CC(C)(C)C(=O)OC)c1ccc2c(c1)C(=O)OC2=O
InChIInChI=1S/C17H20O5/c1-5-10(9-17(2,3)16(20)21-4)11-6-7-12-13(8-11)15(19)22-14(12)18/h6-8,10H,5,9H2,1-4H3
InChIKeyXSAHQCMIBOTQFL-UHFFFAOYSA-N
XLogP3.08
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.34
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

4-(6-methoxy-5,5-dimethyl-6-oxohexan-3-yl)benzenesulfonic acid
CID 89374139
methyl 2,2-dimethyl-4-pyridin-2-ylhexanoate
CID 58862789
4-[4-(5-carboxy-5-methylhexan-3-yl)phenyl]-2,2-dimethylhexanoic acid
CID 90345851
dimethyl 2-[[4-(4-hydroxyphenyl)-2,2-dimethylhexanoyl]oxymethyl]propanedioate
CID 54130789
(4-hydroxyphenyl) 4-(4-hydroxyphenyl)-2,2-dimethylhexanoate
CID 118632879
2-phenylpropan-2-yl 4-(4-hydroxyphenyl)-2,2-dimethylhexanoate
CID 20813241
benzyl 2,2-dimethyl-4-phenylhexanoate
CID 20596745
methyl 4-amino-4-(2,5-dimethylphenyl)-2,2-dimethylbutanoate
CID 65298096
(1-ethylcyclopentyl) 4-(4-hydroxy-3-methoxyphenyl)-2,2-dimethylhexanoate
CID 174166828
methyl 4-amino-2,2-dimethyl-4-(4-propan-2-yloxyphenyl)butanoate
CID 65298635
methyl 2,2-dimethyl-3-(1-phenylpropylamino)propanoate
CID 79623966
methyl 2,2,5,5-tetramethyl-4-(phenoxymethyl)heptanoate
CID 57322373

Frequently Asked Questions

What is the IUPAC name of methyl 4-(1,3-dioxo-2-benzofuran-5-yl)-2,2-dimethylhexanoate?
The IUPAC name of methyl 4-(1,3-dioxo-2-benzofuran-5-yl)-2,2-dimethylhexanoate (CID 59360179) is methyl 4-(1,3-dioxo-2-benzofuran-5-yl)-2,2-dimethylhexanoate.
What is the SMILES notation for methyl 4-(1,3-dioxo-2-benzofuran-5-yl)-2,2-dimethylhexanoate?
The canonical SMILES for methyl 4-(1,3-dioxo-2-benzofuran-5-yl)-2,2-dimethylhexanoate is CCC(CC(C)(C)C(=O)OC)c1ccc2c(c1)C(=O)OC2=O.
What is the InChIKey of methyl 4-(1,3-dioxo-2-benzofuran-5-yl)-2,2-dimethylhexanoate?
The InChIKey is XSAHQCMIBOTQFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20O5/c1-5-10(9-17(2,3)16(20)21-4)11-6-7-12-13(8-11)15(19)22-14(12)18/h6-8,10H,5,9H2,1-4H3.
What are the key properties of methyl 4-(1,3-dioxo-2-benzofuran-5-yl)-2,2-dimethylhexanoate?
methyl 4-(1,3-dioxo-2-benzofuran-5-yl)-2,2-dimethylhexanoate has a molecular weight of 304.34 g/mol, XLogP of 3.08, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(1,3-dioxo-2-benzofuran-5-yl)-2,2-dimethylhexanoate is sourced from PubChem (CID 59360179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).