trimethyl 2-(2-phenylethyl)propane-1,1,3-tricarboxylate

C17H22O6 — CID 101233884

IUPACtrimethyl 2-(2-phenylethyl)propane-1,1,3-tricarboxylate
SMILESCOC(=O)CC(CCc1ccccc1)C(C(=O)OC)C(=O)OC
InChIInChI=1S/C17H22O6/c1-21-14(18)11-13(10-9-12-7-5-4-6-8-12)15(16(19)22-2)17(20)23-3/h4-8,13,15H,9-11H2,1-3H3
InChIKeyHEMMWRDJYQUHMD-UHFFFAOYSA-N
MW322.36 g/mol
LogP1.76
Rot. Bonds8

About trimethyl 2-(2-phenylethyl)propane-1,1,3-tricarboxylate

trimethyl 2-(2-phenylethyl)propane-1,1,3-tricarboxylate (PubChem CID 101233884) has the molecular formula C17H22O6 and a molecular weight of 322.36 g/mol. Its IUPAC name is trimethyl 2-(2-phenylethyl)propane-1,1,3-tricarboxylate.

Molecular Properties

Compound Nametrimethyl 2-(2-phenylethyl)propane-1,1,3-tricarboxylate
PubChem CID101233884
Molecular FormulaC17H22O6
Molecular Weight322.36 g/mol
Exact Mass322.14
IUPAC Nametrimethyl 2-(2-phenylethyl)propane-1,1,3-tricarboxylate
SMILESCOC(=O)CC(CCc1ccccc1)C(C(=O)OC)C(=O)OC
InChIInChI=1S/C17H22O6/c1-21-14(18)11-13(10-9-12-7-5-4-6-8-12)15(16(19)22-2)17(20)23-3/h4-8,13,15H,9-11H2,1-3H3
InChIKeyHEMMWRDJYQUHMD-UHFFFAOYSA-N
XLogP1.76
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.36
LogP ≤ 51.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

dimethyl 2-cyano-3-(2-phenylethyl)pentanedioate
CID 101233879
methyl (3S)-3-hydroxy-5-phenylpentanoate
CID 11745842
methyl (2S)-2-amino-4-phenylbutanoate
CID 10867190
methyl (2R)-2-hydroxy-4-phenylbutanoate
CID 10878023
(3R)-3-methoxycarbonyl-5-phenylpentanoic acid
CID 18652850
methyl 4-oxo-2-(2-phenylethyl)pentanoate
CID 100937736
methyl (2S)-2-(chloroamino)-4-phenylbutanoate
CID 121299211
acetic acid;methyl (2S)-2-amino-4-phenylbutanoate
CID 170899372
methyl 4-methyl-3-oxo-2-(2-phenylethyl)pentanoate
CID 18370896
(2R)-2-(2-methoxy-2-oxoethyl)-6-phenylhexanoic acid
CID 67881897
methyl (3S)-5-phenyl-3-[[(1R)-1-phenylethyl]amino]pentanoate
CID 70071367
methyl (3R)-3-(2-phenylethyl)decanoate
CID 102157695

Frequently Asked Questions

What is the IUPAC name of trimethyl 2-(2-phenylethyl)propane-1,1,3-tricarboxylate?
The IUPAC name of trimethyl 2-(2-phenylethyl)propane-1,1,3-tricarboxylate (CID 101233884) is trimethyl 2-(2-phenylethyl)propane-1,1,3-tricarboxylate.
What is the SMILES notation for trimethyl 2-(2-phenylethyl)propane-1,1,3-tricarboxylate?
The canonical SMILES for trimethyl 2-(2-phenylethyl)propane-1,1,3-tricarboxylate is COC(=O)CC(CCc1ccccc1)C(C(=O)OC)C(=O)OC.
What is the InChIKey of trimethyl 2-(2-phenylethyl)propane-1,1,3-tricarboxylate?
The InChIKey is HEMMWRDJYQUHMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22O6/c1-21-14(18)11-13(10-9-12-7-5-4-6-8-12)15(16(19)22-2)17(20)23-3/h4-8,13,15H,9-11H2,1-3H3.
What are the key properties of trimethyl 2-(2-phenylethyl)propane-1,1,3-tricarboxylate?
trimethyl 2-(2-phenylethyl)propane-1,1,3-tricarboxylate has a molecular weight of 322.36 g/mol, XLogP of 1.76, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for trimethyl 2-(2-phenylethyl)propane-1,1,3-tricarboxylate is sourced from PubChem (CID 101233884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).