(3,3-dimethyl-2-oxobutyl) 3-(2-methoxyphenyl)prop-2-enoate

C16H20O4 — CID 3632241

IUPAC(3,3-dimethyl-2-oxobutyl) 3-(2-methoxyphenyl)prop-2-enoate
SMILESCOc1ccccc1C=CC(=O)OCC(=O)C(C)(C)C
InChIInChI=1S/C16H20O4/c1-16(2,3)14(17)11-20-15(18)10-9-12-7-5-6-8-13(12)19-4/h5-10H,11H2,1-4H3
InChIKeyJDHLOQPYRWXNOV-UHFFFAOYSA-N
MW276.33 g/mol
LogP2.87
Rot. Bonds5

About (3,3-dimethyl-2-oxobutyl) 3-(2-methoxyphenyl)prop-2-enoate

(3,3-dimethyl-2-oxobutyl) 3-(2-methoxyphenyl)prop-2-enoate (PubChem CID 3632241) has the molecular formula C16H20O4 and a molecular weight of 276.33 g/mol. Its IUPAC name is (3,3-dimethyl-2-oxobutyl) 3-(2-methoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name(3,3-dimethyl-2-oxobutyl) 3-(2-methoxyphenyl)prop-2-enoate
PubChem CID3632241
Molecular FormulaC16H20O4
Molecular Weight276.33 g/mol
Exact Mass276.14
IUPAC Name(3,3-dimethyl-2-oxobutyl) 3-(2-methoxyphenyl)prop-2-enoate
SMILESCOc1ccccc1C=CC(=O)OCC(=O)C(C)(C)C
InChIInChI=1S/C16H20O4/c1-16(2,3)14(17)11-20-15(18)10-9-12-7-5-6-8-13(12)19-4/h5-10H,11H2,1-4H3
InChIKeyJDHLOQPYRWXNOV-UHFFFAOYSA-N
XLogP2.87
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.33
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(2-amino-2-oxoethyl) (E)-3-(2-methoxyphenyl)prop-2-enoate
CID 2541550
phenacyl (E)-3-(2-methoxyphenyl)prop-2-enoate
CID 2541811
[2-(dimethylamino)-2-oxoethyl] (E)-3-(2-methoxyphenyl)prop-2-enoate
CID 2097828
tert-butyl 3-(2-methoxyphenyl)prop-2-enoate
CID 72952089
[2-(ethylamino)-2-oxoethyl] 3-(2-methoxyphenyl)prop-2-enoate
CID 4223995
[2-(4-fluorophenyl)-2-oxoethyl] (E)-3-(2-methoxyphenyl)prop-2-enoate
CID 2444614
[2-(4-fluorophenyl)-2-oxoethyl] 3-(2-methoxyphenyl)prop-2-enoate
CID 4878019
[2-(cyclopropylamino)-2-oxoethyl] (E)-3-(2-methoxyphenyl)prop-2-enoate
CID 2541665
[2-(2-methylpropylamino)-2-oxoethyl] 3-(2-methoxyphenyl)prop-2-enoate
CID 71953961
(2-oxo-2-piperidin-1-ylethyl) (E)-3-(2-methoxyphenyl)prop-2-enoate
CID 2371643
2-[3-(2-methoxyphenyl)prop-2-enoyloxy]ethyl-dimethylazanium
CID 3350650
[2-(2-methylanilino)-2-oxoethyl] 3-(2-methoxyphenyl)prop-2-enoate
CID 3300739

Frequently Asked Questions

What is the IUPAC name of (3,3-dimethyl-2-oxobutyl) 3-(2-methoxyphenyl)prop-2-enoate?
The IUPAC name of (3,3-dimethyl-2-oxobutyl) 3-(2-methoxyphenyl)prop-2-enoate (CID 3632241) is (3,3-dimethyl-2-oxobutyl) 3-(2-methoxyphenyl)prop-2-enoate.
What is the SMILES notation for (3,3-dimethyl-2-oxobutyl) 3-(2-methoxyphenyl)prop-2-enoate?
The canonical SMILES for (3,3-dimethyl-2-oxobutyl) 3-(2-methoxyphenyl)prop-2-enoate is COc1ccccc1C=CC(=O)OCC(=O)C(C)(C)C.
What is the InChIKey of (3,3-dimethyl-2-oxobutyl) 3-(2-methoxyphenyl)prop-2-enoate?
The InChIKey is JDHLOQPYRWXNOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20O4/c1-16(2,3)14(17)11-20-15(18)10-9-12-7-5-6-8-13(12)19-4/h5-10H,11H2,1-4H3.
What are the key properties of (3,3-dimethyl-2-oxobutyl) 3-(2-methoxyphenyl)prop-2-enoate?
(3,3-dimethyl-2-oxobutyl) 3-(2-methoxyphenyl)prop-2-enoate has a molecular weight of 276.33 g/mol, XLogP of 2.87, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3,3-dimethyl-2-oxobutyl) 3-(2-methoxyphenyl)prop-2-enoate is sourced from PubChem (CID 3632241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).