methyl 5,5-dimethyl-4-oxo-2-(2-phenylacetyl)hexanoate

C17H22O4 — CID 11709068

IUPACmethyl 5,5-dimethyl-4-oxo-2-(2-phenylacetyl)hexanoate
SMILESCOC(=O)C(CC(=O)C(C)(C)C)C(=O)Cc1ccccc1
InChIInChI=1S/C17H22O4/c1-17(2,3)15(19)11-13(16(20)21-4)14(18)10-12-8-6-5-7-9-12/h5-9,13H,10-11H2,1-4H3
InChIKeyHDNZYMONCFQCGH-UHFFFAOYSA-N
MW290.36 g/mol
LogP2.59
Rot. Bonds6

About methyl 5,5-dimethyl-4-oxo-2-(2-phenylacetyl)hexanoate

methyl 5,5-dimethyl-4-oxo-2-(2-phenylacetyl)hexanoate (PubChem CID 11709068) has the molecular formula C17H22O4 and a molecular weight of 290.36 g/mol. Its IUPAC name is methyl 5,5-dimethyl-4-oxo-2-(2-phenylacetyl)hexanoate.

Molecular Properties

Compound Namemethyl 5,5-dimethyl-4-oxo-2-(2-phenylacetyl)hexanoate
PubChem CID11709068
Molecular FormulaC17H22O4
Molecular Weight290.36 g/mol
Exact Mass290.15
IUPAC Namemethyl 5,5-dimethyl-4-oxo-2-(2-phenylacetyl)hexanoate
SMILESCOC(=O)C(CC(=O)C(C)(C)C)C(=O)Cc1ccccc1
InChIInChI=1S/C17H22O4/c1-17(2,3)15(19)11-13(16(20)21-4)14(18)10-12-8-6-5-7-9-12/h5-9,13H,10-11H2,1-4H3
InChIKeyHDNZYMONCFQCGH-UHFFFAOYSA-N
XLogP2.59
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.36
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-chloro-3-oxo-4-phenylbutanoate
CID 10998727
methyl 2-cyano-3-oxo-4-phenylbutanoate
CID 14787262
3-(ethylamino)-3-methyl-1-phenylbutan-2-one
CID 116565964
3-O-benzyl 1-O-methyl (2R)-2-benzylpropanedioate
CID 129391005
methyl 2-benzyl-3-oxobutanoate
CID 10679785
methyl 4-methyl-3-oxo-2-(2-phenylethyl)pentanoate
CID 18370896
methyl 2-benzyl-3-oxohexanoate
CID 10847297
methyl 2-benzyl-5-methyl-4-oxohexanoate
CID 58307925
methyl 2-benzyl-5-chloro-3-oxopentanoate
CID 100965612
ethylbenzene;methyl 2-methylpropanoate
CID 139213498
4,4-dimethoxy-1-phenylbutan-2-one
CID 154136374
(4,4-dimethyl-2-oxo-1-phenylpentan-3-yl)carbamic acid
CID 69102432

Frequently Asked Questions

What is the IUPAC name of methyl 5,5-dimethyl-4-oxo-2-(2-phenylacetyl)hexanoate?
The IUPAC name of methyl 5,5-dimethyl-4-oxo-2-(2-phenylacetyl)hexanoate (CID 11709068) is methyl 5,5-dimethyl-4-oxo-2-(2-phenylacetyl)hexanoate.
What is the SMILES notation for methyl 5,5-dimethyl-4-oxo-2-(2-phenylacetyl)hexanoate?
The canonical SMILES for methyl 5,5-dimethyl-4-oxo-2-(2-phenylacetyl)hexanoate is COC(=O)C(CC(=O)C(C)(C)C)C(=O)Cc1ccccc1.
What is the InChIKey of methyl 5,5-dimethyl-4-oxo-2-(2-phenylacetyl)hexanoate?
The InChIKey is HDNZYMONCFQCGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22O4/c1-17(2,3)15(19)11-13(16(20)21-4)14(18)10-12-8-6-5-7-9-12/h5-9,13H,10-11H2,1-4H3.
What are the key properties of methyl 5,5-dimethyl-4-oxo-2-(2-phenylacetyl)hexanoate?
methyl 5,5-dimethyl-4-oxo-2-(2-phenylacetyl)hexanoate has a molecular weight of 290.36 g/mol, XLogP of 2.59, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5,5-dimethyl-4-oxo-2-(2-phenylacetyl)hexanoate is sourced from PubChem (CID 11709068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).