methyl 3-(3-methyl-4-propan-2-yloxyphenyl)-3-oxopropanoate

C14H18O4 — CID 95461156

IUPACmethyl 3-(3-methyl-4-propan-2-yloxyphenyl)-3-oxopropanoate
SMILESCOC(=O)CC(=O)c1ccc(OC(C)C)c(C)c1
InChIInChI=1S/C14H18O4/c1-9(2)18-13-6-5-11(7-10(13)3)12(15)8-14(16)17-4/h5-7,9H,8H2,1-4H3
InChIKeyWUKIXQCUZFBRBF-UHFFFAOYSA-N
MW250.29 g/mol
LogP2.53
Rot. Bonds5

About methyl 3-(3-methyl-4-propan-2-yloxyphenyl)-3-oxopropanoate

methyl 3-(3-methyl-4-propan-2-yloxyphenyl)-3-oxopropanoate (PubChem CID 95461156) has the molecular formula C14H18O4 and a molecular weight of 250.29 g/mol. Its IUPAC name is methyl 3-(3-methyl-4-propan-2-yloxyphenyl)-3-oxopropanoate.

Molecular Properties

Compound Namemethyl 3-(3-methyl-4-propan-2-yloxyphenyl)-3-oxopropanoate
PubChem CID95461156
Molecular FormulaC14H18O4
Molecular Weight250.29 g/mol
Exact Mass250.12
IUPAC Namemethyl 3-(3-methyl-4-propan-2-yloxyphenyl)-3-oxopropanoate
SMILESCOC(=O)CC(=O)c1ccc(OC(C)C)c(C)c1
InChIInChI=1S/C14H18O4/c1-9(2)18-13-6-5-11(7-10(13)3)12(15)8-14(16)17-4/h5-7,9H,8H2,1-4H3
InChIKeyWUKIXQCUZFBRBF-UHFFFAOYSA-N
XLogP2.53
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.29
LogP ≤ 52.53
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

1-(3-methyl-4-propan-2-yloxyphenyl)propan-1-one
CID 82051543
methyl 3-(3-fluoro-4-propan-2-yloxyphenyl)-3-oxopropanoate
CID 95463518
1-(3-methyl-4-propan-2-yloxyphenyl)butan-1-one
CID 82051544
methyl 3-methyl-4-propan-2-yloxybenzoate
CID 58439062
ethyl 3-(3-amino-4-propan-2-yloxyphenyl)-3-oxopropanoate
CID 82201633
2-(dipropylamino)-1-(3-methyl-4-propan-2-yloxyphenyl)ethanone
CID 82051566
N,N-diethyl-3-methyl-4-propan-2-yloxybenzamide
CID 110762336
2-methyl-1-(3-methyl-4-propan-2-yloxyphenyl)prop-2-en-1-one
CID 82285504
2,2,2-trifluoro-1-(3-methyl-4-propan-2-yloxyphenyl)ethanone
CID 82295021
(1-methylcyclopropyl)-(3-methyl-4-propan-2-yloxyphenyl)methanone
CID 82289722
methyl 4-(3-tert-butyl-4-propan-2-yloxyphenyl)-4-oxobutanoate
CID 82554234
methyl 3-(3-ethyl-4-methoxyphenyl)-3-oxopropanoate
CID 95452456

Frequently Asked Questions

What is the IUPAC name of methyl 3-(3-methyl-4-propan-2-yloxyphenyl)-3-oxopropanoate?
The IUPAC name of methyl 3-(3-methyl-4-propan-2-yloxyphenyl)-3-oxopropanoate (CID 95461156) is methyl 3-(3-methyl-4-propan-2-yloxyphenyl)-3-oxopropanoate.
What is the SMILES notation for methyl 3-(3-methyl-4-propan-2-yloxyphenyl)-3-oxopropanoate?
The canonical SMILES for methyl 3-(3-methyl-4-propan-2-yloxyphenyl)-3-oxopropanoate is COC(=O)CC(=O)c1ccc(OC(C)C)c(C)c1.
What is the InChIKey of methyl 3-(3-methyl-4-propan-2-yloxyphenyl)-3-oxopropanoate?
The InChIKey is WUKIXQCUZFBRBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O4/c1-9(2)18-13-6-5-11(7-10(13)3)12(15)8-14(16)17-4/h5-7,9H,8H2,1-4H3.
What are the key properties of methyl 3-(3-methyl-4-propan-2-yloxyphenyl)-3-oxopropanoate?
methyl 3-(3-methyl-4-propan-2-yloxyphenyl)-3-oxopropanoate has a molecular weight of 250.29 g/mol, XLogP of 2.53, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(3-methyl-4-propan-2-yloxyphenyl)-3-oxopropanoate is sourced from PubChem (CID 95461156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).