methyl 3-(2,5-dimethylphenyl)-2,2-dimethylpropanoate

C14H20O2 — CID 116927517

IUPACmethyl 3-(2,5-dimethylphenyl)-2,2-dimethylpropanoate
SMILESCOC(=O)C(C)(C)Cc1cc(C)ccc1C
InChIInChI=1S/C14H20O2/c1-10-6-7-11(2)12(8-10)9-14(3,4)13(15)16-5/h6-8H,9H2,1-5H3
InChIKeyWCFIPFDKGISKMZ-UHFFFAOYSA-N
MW220.31 g/mol
LogP3.05
Rot. Bonds3

About methyl 3-(2,5-dimethylphenyl)-2,2-dimethylpropanoate

methyl 3-(2,5-dimethylphenyl)-2,2-dimethylpropanoate (PubChem CID 116927517) has the molecular formula C14H20O2 and a molecular weight of 220.31 g/mol. Its IUPAC name is methyl 3-(2,5-dimethylphenyl)-2,2-dimethylpropanoate.

Molecular Properties

Compound Namemethyl 3-(2,5-dimethylphenyl)-2,2-dimethylpropanoate
PubChem CID116927517
Molecular FormulaC14H20O2
Molecular Weight220.31 g/mol
Exact Mass220.15
IUPAC Namemethyl 3-(2,5-dimethylphenyl)-2,2-dimethylpropanoate
SMILESCOC(=O)C(C)(C)Cc1cc(C)ccc1C
InChIInChI=1S/C14H20O2/c1-10-6-7-11(2)12(8-10)9-14(3,4)13(15)16-5/h6-8H,9H2,1-5H3
InChIKeyWCFIPFDKGISKMZ-UHFFFAOYSA-N
XLogP3.05
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.31
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

diethyl 2-[(2,5-dimethylphenyl)methyl]-2-methylpropanedioate
CID 103972624
methyl 2-[(2,5-dimethylphenyl)methyl-methylamino]-2-methylpropanoate
CID 115128462
(2,5-dimethylphenyl)methylcarbamic acid
CID 67570724
methyl 3-[4-(2-bromoethoxy)-2,5-dimethylphenyl]-2,2-dimethylpropanoate
CID 59197717
methyl 4-amino-4-(2,5-dimethylphenyl)-2,2-dimethylbutanoate
CID 65298096
dimethyl 2-[(2,5-dimethylphenyl)methyl]propanedioate
CID 94268846
2-(3-ethoxy-2,2-dimethyl-3-oxopropyl)-4-methylbenzenesulfonic acid
CID 56639315
methyl 3-(2,4-dimethylphenyl)sulfanyl-2,2-dimethylpropanoate
CID 79628860
methyl 2-(aminomethyl)-3-(2-methoxy-5-methylphenyl)-2-methylpropanoate
CID 106487848
methyl 2-[(2,5-dimethylphenyl)methylamino]acetate
CID 60687577
methyl 2-[(2,5-dimethylphenyl)methylsulfanyl]acetate
CID 78765913
N-[(2,5-dimethylphenyl)methyl]-3,5-dimethylaniline
CID 60685873

Frequently Asked Questions

What is the IUPAC name of methyl 3-(2,5-dimethylphenyl)-2,2-dimethylpropanoate?
The IUPAC name of methyl 3-(2,5-dimethylphenyl)-2,2-dimethylpropanoate (CID 116927517) is methyl 3-(2,5-dimethylphenyl)-2,2-dimethylpropanoate.
What is the SMILES notation for methyl 3-(2,5-dimethylphenyl)-2,2-dimethylpropanoate?
The canonical SMILES for methyl 3-(2,5-dimethylphenyl)-2,2-dimethylpropanoate is COC(=O)C(C)(C)Cc1cc(C)ccc1C.
What is the InChIKey of methyl 3-(2,5-dimethylphenyl)-2,2-dimethylpropanoate?
The InChIKey is WCFIPFDKGISKMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O2/c1-10-6-7-11(2)12(8-10)9-14(3,4)13(15)16-5/h6-8H,9H2,1-5H3.
What are the key properties of methyl 3-(2,5-dimethylphenyl)-2,2-dimethylpropanoate?
methyl 3-(2,5-dimethylphenyl)-2,2-dimethylpropanoate has a molecular weight of 220.31 g/mol, XLogP of 3.05, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(2,5-dimethylphenyl)-2,2-dimethylpropanoate is sourced from PubChem (CID 116927517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).