(2-methyl-3-phenylpropanoyl) 2-methyl-3-phenylpropanoate

C20H22O3 — CID 170643388

IUPAC(2-methyl-3-phenylpropanoyl) 2-methyl-3-phenylpropanoate
SMILESCC(Cc1ccccc1)C(=O)OC(=O)C(C)Cc1ccccc1
InChIInChI=1S/C20H22O3/c1-15(13-17-9-5-3-6-10-17)19(21)23-20(22)16(2)14-18-11-7-4-8-12-18/h3-12,15-16H,13-14H2,1-2H3
InChIKeyWHNJJYNRUAVAQL-UHFFFAOYSA-N
MW310.39 g/mol
LogP3.81
Rot. Bonds6

About (2-methyl-3-phenylpropanoyl) 2-methyl-3-phenylpropanoate

(2-methyl-3-phenylpropanoyl) 2-methyl-3-phenylpropanoate (PubChem CID 170643388) has the molecular formula C20H22O3 and a molecular weight of 310.39 g/mol. Its IUPAC name is (2-methyl-3-phenylpropanoyl) 2-methyl-3-phenylpropanoate.

Molecular Properties

Compound Name(2-methyl-3-phenylpropanoyl) 2-methyl-3-phenylpropanoate
PubChem CID170643388
Molecular FormulaC20H22O3
Molecular Weight310.39 g/mol
Exact Mass310.16
IUPAC Name(2-methyl-3-phenylpropanoyl) 2-methyl-3-phenylpropanoate
SMILESCC(Cc1ccccc1)C(=O)OC(=O)C(C)Cc1ccccc1
InChIInChI=1S/C20H22O3/c1-15(13-17-9-5-3-6-10-17)19(21)23-20(22)16(2)14-18-11-7-4-8-12-18/h3-12,15-16H,13-14H2,1-2H3
InChIKeyWHNJJYNRUAVAQL-UHFFFAOYSA-N
XLogP3.81
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.39
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-methyl-3-phenylpropanoate
CID 11105919
ethane;2-methyl-3-phenylpropanoic acid
CID 90856303
calcium 2-methyl-3-phenylpropanoic acid
CID 51348696
tert-butyl 2-methyl-3-phenylpropanoate;propane
CID 145135005
CID 20537348
CID 20537348
ethyl 3-methyl-2-oxo-4-phenylbutanoate
CID 18370268
CID 175525029
CID 175525029
benzyl 2-methyl-3-phenylpropanoate;ethane;methoxyethane;methoxymethane
CID 160695474
4-chloro-2-methyl-1-phenylpentan-3-one
CID 15444575
[(2S)-2-(benzylamino)-3-phenylpropanoyl] (2S)-2-(benzylamino)-3-phenylpropanoate
CID 140618635
2-methyl-3-phenylpropanoyl cyanide
CID 130030635
4-methyl-5-phenylpent-1-en-3-one
CID 21353103

Frequently Asked Questions

What is the IUPAC name of (2-methyl-3-phenylpropanoyl) 2-methyl-3-phenylpropanoate?
The IUPAC name of (2-methyl-3-phenylpropanoyl) 2-methyl-3-phenylpropanoate (CID 170643388) is (2-methyl-3-phenylpropanoyl) 2-methyl-3-phenylpropanoate.
What is the SMILES notation for (2-methyl-3-phenylpropanoyl) 2-methyl-3-phenylpropanoate?
The canonical SMILES for (2-methyl-3-phenylpropanoyl) 2-methyl-3-phenylpropanoate is CC(Cc1ccccc1)C(=O)OC(=O)C(C)Cc1ccccc1.
What is the InChIKey of (2-methyl-3-phenylpropanoyl) 2-methyl-3-phenylpropanoate?
The InChIKey is WHNJJYNRUAVAQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22O3/c1-15(13-17-9-5-3-6-10-17)19(21)23-20(22)16(2)14-18-11-7-4-8-12-18/h3-12,15-16H,13-14H2,1-2H3.
What are the key properties of (2-methyl-3-phenylpropanoyl) 2-methyl-3-phenylpropanoate?
(2-methyl-3-phenylpropanoyl) 2-methyl-3-phenylpropanoate has a molecular weight of 310.39 g/mol, XLogP of 3.81, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methyl-3-phenylpropanoyl) 2-methyl-3-phenylpropanoate is sourced from PubChem (CID 170643388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).