methyl 2,2-dimethyl-5-oxo-6-[4-(2-oxoethyl)phenyl]hexanoate

C17H22O4 — CID 143079817

IUPACmethyl 2,2-dimethyl-5-oxo-6-[4-(2-oxoethyl)phenyl]hexanoate
SMILESCOC(=O)C(C)(C)CCC(=O)Cc1ccc(CC=O)cc1
InChIInChI=1S/C17H22O4/c1-17(2,16(20)21-3)10-8-15(19)12-14-6-4-13(5-7-14)9-11-18/h4-7,11H,8-10,12H2,1-3H3
InChIKeyLSHNDTBVVBLARX-UHFFFAOYSA-N
MW290.36 g/mol
LogP2.52
Rot. Bonds8

About methyl 2,2-dimethyl-5-oxo-6-[4-(2-oxoethyl)phenyl]hexanoate

methyl 2,2-dimethyl-5-oxo-6-[4-(2-oxoethyl)phenyl]hexanoate (PubChem CID 143079817) has the molecular formula C17H22O4 and a molecular weight of 290.36 g/mol. Its IUPAC name is methyl 2,2-dimethyl-5-oxo-6-[4-(2-oxoethyl)phenyl]hexanoate.

Molecular Properties

Compound Namemethyl 2,2-dimethyl-5-oxo-6-[4-(2-oxoethyl)phenyl]hexanoate
PubChem CID143079817
Molecular FormulaC17H22O4
Molecular Weight290.36 g/mol
Exact Mass290.15
IUPAC Namemethyl 2,2-dimethyl-5-oxo-6-[4-(2-oxoethyl)phenyl]hexanoate
SMILESCOC(=O)C(C)(C)CCC(=O)Cc1ccc(CC=O)cc1
InChIInChI=1S/C17H22O4/c1-17(2,16(20)21-3)10-8-15(19)12-14-6-4-13(5-7-14)9-11-18/h4-7,11H,8-10,12H2,1-3H3
InChIKeyLSHNDTBVVBLARX-UHFFFAOYSA-N
XLogP2.52
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.36
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

[4-(6-methoxy-5,5-dimethyl-2,6-dioxohexyl)phenyl] 2,2,5-trimethyl-6-oxohexanoate
CID 174436867
6-[4-(5,5-dimethyl-2,6-dioxohexyl)phenyl]-2,2-dimethyl-5-oxohexanal
CID 10291911
tert-butyl 2-[4-(2-oxoethyl)phenyl]acetate
CID 159057903
methyl (E)-3-[4-(2-oxoethyl)phenyl]prop-2-enoate
CID 10465506
methyl 6-[5-(4-chlorophenyl)-2-methylphenyl]-2,2-dimethyl-5-oxohexanoate
CID 23390563
1-(4-tert-butylphenyl)-4-methoxybutan-2-one
CID 62619886
methyl 5-anilino-2,2-dimethyl-5-oxopentanoate
CID 70281853
methyl hydrogen carbonate;2-phenylacetaldehyde
CID 175092622
7-amino-1-(4-fluorophenyl)-5,5-dimethylheptan-2-one
CID 116574767
methyl 4-(2-hydroxyphenyl)-2,2-dimethylbutanoate
CID 146319114
2-[4-[2-amino-1-methoxy-3-[(2-methylpropan-2-yl)oxy]-1,3-dioxopropan-2-yl]phenyl]acetic acid
CID 57082417
1-(4-tert-butylphenyl)-3-(4-methylphenyl)propan-2-one
CID 63409816

Frequently Asked Questions

What is the IUPAC name of methyl 2,2-dimethyl-5-oxo-6-[4-(2-oxoethyl)phenyl]hexanoate?
The IUPAC name of methyl 2,2-dimethyl-5-oxo-6-[4-(2-oxoethyl)phenyl]hexanoate (CID 143079817) is methyl 2,2-dimethyl-5-oxo-6-[4-(2-oxoethyl)phenyl]hexanoate.
What is the SMILES notation for methyl 2,2-dimethyl-5-oxo-6-[4-(2-oxoethyl)phenyl]hexanoate?
The canonical SMILES for methyl 2,2-dimethyl-5-oxo-6-[4-(2-oxoethyl)phenyl]hexanoate is COC(=O)C(C)(C)CCC(=O)Cc1ccc(CC=O)cc1.
What is the InChIKey of methyl 2,2-dimethyl-5-oxo-6-[4-(2-oxoethyl)phenyl]hexanoate?
The InChIKey is LSHNDTBVVBLARX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22O4/c1-17(2,16(20)21-3)10-8-15(19)12-14-6-4-13(5-7-14)9-11-18/h4-7,11H,8-10,12H2,1-3H3.
What are the key properties of methyl 2,2-dimethyl-5-oxo-6-[4-(2-oxoethyl)phenyl]hexanoate?
methyl 2,2-dimethyl-5-oxo-6-[4-(2-oxoethyl)phenyl]hexanoate has a molecular weight of 290.36 g/mol, XLogP of 2.52, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,2-dimethyl-5-oxo-6-[4-(2-oxoethyl)phenyl]hexanoate is sourced from PubChem (CID 143079817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).