methyl 3-(4-butoxy-3,5-dimethylphenyl)-3-oxopropanoate

C16H22O4 — CID 71097490

IUPACmethyl 3-(4-butoxy-3,5-dimethylphenyl)-3-oxopropanoate
SMILESCCCCOc1c(C)cc(C(=O)CC(=O)OC)cc1C
InChIInChI=1S/C16H22O4/c1-5-6-7-20-16-11(2)8-13(9-12(16)3)14(17)10-15(18)19-4/h8-9H,5-7,10H2,1-4H3
InChIKeyWQLJQOCYYPYTNK-UHFFFAOYSA-N
MW278.35 g/mol
LogP3.23
Rot. Bonds7

About methyl 3-(4-butoxy-3,5-dimethylphenyl)-3-oxopropanoate

methyl 3-(4-butoxy-3,5-dimethylphenyl)-3-oxopropanoate (PubChem CID 71097490) has the molecular formula C16H22O4 and a molecular weight of 278.35 g/mol. Its IUPAC name is methyl 3-(4-butoxy-3,5-dimethylphenyl)-3-oxopropanoate.

Molecular Properties

Compound Namemethyl 3-(4-butoxy-3,5-dimethylphenyl)-3-oxopropanoate
PubChem CID71097490
Molecular FormulaC16H22O4
Molecular Weight278.35 g/mol
Exact Mass278.15
IUPAC Namemethyl 3-(4-butoxy-3,5-dimethylphenyl)-3-oxopropanoate
SMILESCCCCOc1c(C)cc(C(=O)CC(=O)OC)cc1C
InChIInChI=1S/C16H22O4/c1-5-6-7-20-16-11(2)8-13(9-12(16)3)14(17)10-15(18)19-4/h8-9H,5-7,10H2,1-4H3
InChIKeyWQLJQOCYYPYTNK-UHFFFAOYSA-N
XLogP3.23
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.35
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(4-butoxy-3,5-dimethylphenyl) acetate
CID 91036893
butyl 2-(4-carbamoyl-2,6-dimethylphenoxy)acetate
CID 65453910
methyl 3-(3-octadecoxyphenyl)-3-oxopropanoate
CID 23036064
methyl 5-(3,5-dimethyl-2-propoxyphenyl)-5-oxopentanoate
CID 82551916
methyl 4-(4-formyl-2,6-dimethylphenoxy)butanoate
CID 43378050
(2R)-N-(4-butoxy-3,5-dimethylphenyl)-2-methoxy-2-methylheptanamide
CID 100702377
methyl 3-(3,5-difluorophenyl)-3-oxopropanoate
CID 69051625
4-iodobutyl 4-hexoxy-3,5-dimethylbenzoate
CID 10388072
methyl 4-butoxy-3,5-difluorobenzoate
CID 118685930
ethyl 3-(4-octadecoxyphenyl)-3-oxopropanoate
CID 21470678
4-butoxy-N-[[1-(dimethylamino)-4,4-difluorocyclohexyl]methyl]-3,5-dimethylbenzamide
CID 71616130
1-(4-butoxy-3-chloro-5-methylphenyl)-3-piperidin-1-ylpropan-1-one;hydrochloride
CID 3041910

Frequently Asked Questions

What is the IUPAC name of methyl 3-(4-butoxy-3,5-dimethylphenyl)-3-oxopropanoate?
The IUPAC name of methyl 3-(4-butoxy-3,5-dimethylphenyl)-3-oxopropanoate (CID 71097490) is methyl 3-(4-butoxy-3,5-dimethylphenyl)-3-oxopropanoate.
What is the SMILES notation for methyl 3-(4-butoxy-3,5-dimethylphenyl)-3-oxopropanoate?
The canonical SMILES for methyl 3-(4-butoxy-3,5-dimethylphenyl)-3-oxopropanoate is CCCCOc1c(C)cc(C(=O)CC(=O)OC)cc1C.
What is the InChIKey of methyl 3-(4-butoxy-3,5-dimethylphenyl)-3-oxopropanoate?
The InChIKey is WQLJQOCYYPYTNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O4/c1-5-6-7-20-16-11(2)8-13(9-12(16)3)14(17)10-15(18)19-4/h8-9H,5-7,10H2,1-4H3.
What are the key properties of methyl 3-(4-butoxy-3,5-dimethylphenyl)-3-oxopropanoate?
methyl 3-(4-butoxy-3,5-dimethylphenyl)-3-oxopropanoate has a molecular weight of 278.35 g/mol, XLogP of 3.23, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(4-butoxy-3,5-dimethylphenyl)-3-oxopropanoate is sourced from PubChem (CID 71097490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).