1-O-ethyl 3-O-(2-methylphenyl) 2,2-dimethylpropanedioate

C14H18O4 — CID 91699086

IUPAC1-O-ethyl 3-O-(2-methylphenyl) 2,2-dimethylpropanedioate
SMILESCCOC(=O)C(C)(C)C(=O)Oc1ccccc1C
InChIInChI=1S/C14H18O4/c1-5-17-12(15)14(3,4)13(16)18-11-9-7-6-8-10(11)2/h6-9H,5H2,1-4H3
InChIKeyZALSQJZHOKEFPD-UHFFFAOYSA-N
MW250.29 g/mol
LogP2.49
Rot. Bonds4

About 1-O-ethyl 3-O-(2-methylphenyl) 2,2-dimethylpropanedioate

1-O-ethyl 3-O-(2-methylphenyl) 2,2-dimethylpropanedioate (PubChem CID 91699086) has the molecular formula C14H18O4 and a molecular weight of 250.29 g/mol. Its IUPAC name is 1-O-ethyl 3-O-(2-methylphenyl) 2,2-dimethylpropanedioate.

Molecular Properties

Compound Name1-O-ethyl 3-O-(2-methylphenyl) 2,2-dimethylpropanedioate
PubChem CID91699086
Molecular FormulaC14H18O4
Molecular Weight250.29 g/mol
Exact Mass250.12
IUPAC Name1-O-ethyl 3-O-(2-methylphenyl) 2,2-dimethylpropanedioate
SMILESCCOC(=O)C(C)(C)C(=O)Oc1ccccc1C
InChIInChI=1S/C14H18O4/c1-5-17-12(15)14(3,4)13(16)18-11-9-7-6-8-10(11)2/h6-9H,5H2,1-4H3
InChIKeyZALSQJZHOKEFPD-UHFFFAOYSA-N
XLogP2.49
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.29
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

bis(2-ethylphenyl) 2,2-dimethylpropanedioate
CID 91723973
1-O-ethyl 2-O-(2-methylphenyl) oxalate
CID 6422111
(2-methylphenyl) 2-ethyl-2-methylpentanoate
CID 89386022
(2-methylphenyl) 2-ethylbutanoate
CID 78776856
(2-methylphenyl) 3,3-dimethylbutanoate
CID 78776850
ethyl 4-(2-fluoro-3-methylphenoxy)-2,2-dimethyl-3-oxobutanoate
CID 107659444
ethyl 2-(2,2-dimethylpropanoyloxy)benzoate
CID 71314327
1-O-ethyl 3-O-(3-phenylpropyl) 2,2-dimethylpropanedioate
CID 91710074
ethyl 2-methyl-2-(2-methylphenyl)-3-pyridin-4-ylpropanoate
CID 117048998
(2-methylphenyl) 2-methylpentanoate
CID 68905872
ethyl 3-(2-chlorophenyl)-2,2-dimethyl-3-oxopropanoate
CID 22664966
1-O-heptyl 3-O-(2-propan-2-yloxyphenyl) 2,2-dimethylpropanedioate
CID 91701028

Frequently Asked Questions

What is the IUPAC name of 1-O-ethyl 3-O-(2-methylphenyl) 2,2-dimethylpropanedioate?
The IUPAC name of 1-O-ethyl 3-O-(2-methylphenyl) 2,2-dimethylpropanedioate (CID 91699086) is 1-O-ethyl 3-O-(2-methylphenyl) 2,2-dimethylpropanedioate.
What is the SMILES notation for 1-O-ethyl 3-O-(2-methylphenyl) 2,2-dimethylpropanedioate?
The canonical SMILES for 1-O-ethyl 3-O-(2-methylphenyl) 2,2-dimethylpropanedioate is CCOC(=O)C(C)(C)C(=O)Oc1ccccc1C.
What is the InChIKey of 1-O-ethyl 3-O-(2-methylphenyl) 2,2-dimethylpropanedioate?
The InChIKey is ZALSQJZHOKEFPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O4/c1-5-17-12(15)14(3,4)13(16)18-11-9-7-6-8-10(11)2/h6-9H,5H2,1-4H3.
What are the key properties of 1-O-ethyl 3-O-(2-methylphenyl) 2,2-dimethylpropanedioate?
1-O-ethyl 3-O-(2-methylphenyl) 2,2-dimethylpropanedioate has a molecular weight of 250.29 g/mol, XLogP of 2.49, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-ethyl 3-O-(2-methylphenyl) 2,2-dimethylpropanedioate is sourced from PubChem (CID 91699086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).