2-but-1-enyl-2,3-diphenylbutanedioic acid

C20H20O4 — CID 54319139

IUPAC2-but-1-enyl-2,3-diphenylbutanedioic acid
SMILESCCC=CC(C(=O)O)(c1ccccc1)C(C(=O)O)c1ccccc1
InChIInChI=1S/C20H20O4/c1-2-3-14-20(19(23)24,16-12-8-5-9-13-16)17(18(21)22)15-10-6-4-7-11-15/h3-14,17H,2H2,1H3,(H,21,22)(H,23,24)
InChIKeySQJMBSVFMJEFNA-UHFFFAOYSA-N
MW324.38 g/mol
LogP3.84
Rot. Bonds7

About 2-but-1-enyl-2,3-diphenylbutanedioic acid

2-but-1-enyl-2,3-diphenylbutanedioic acid (PubChem CID 54319139) has the molecular formula C20H20O4 and a molecular weight of 324.38 g/mol. Its IUPAC name is 2-but-1-enyl-2,3-diphenylbutanedioic acid.

Molecular Properties

Compound Name2-but-1-enyl-2,3-diphenylbutanedioic acid
PubChem CID54319139
Molecular FormulaC20H20O4
Molecular Weight324.38 g/mol
Exact Mass324.14
IUPAC Name2-but-1-enyl-2,3-diphenylbutanedioic acid
SMILESCCC=CC(C(=O)O)(c1ccccc1)C(C(=O)O)c1ccccc1
InChIInChI=1S/C20H20O4/c1-2-3-14-20(19(23)24,16-12-8-5-9-13-16)17(18(21)22)15-10-6-4-7-11-15/h3-14,17H,2H2,1H3,(H,21,22)(H,23,24)
InChIKeySQJMBSVFMJEFNA-UHFFFAOYSA-N
XLogP3.84
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.38
LogP ≤ 53.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-phenylethane-1,1,1,2-tetracarboxylic acid
CID 69124313
3-methyl-2,3-diphenylpentanedioic acid
CID 175851061
(2R)-3-hydroxy-3-methyl-2-phenylbutanoic acid
CID 10559714
(E)-1,1-diphenylhex-3-en-2-one
CID 67801120
3,3-dichloro-2-phenylbutanoic acid
CID 22472453
3-amino-3-methyl-2-phenylbutanoic acid;hydrochloride
CID 70199608
3,3-dimethyl-5-oxo-2-phenylhexanoic acid
CID 54456459
2-ethyl-2-hydroxy-3-phenylbutanoic acid
CID 79303573
3-methyl-3-(methylamino)-2-phenylbutanoic acid;hydrochloride
CID 70203026
(E,1S,2S)-2-butyl-2-methyl-1-phenylhex-3-en-1-ol
CID 102326663
2-benzhydryl-2-hydroxy-4-methyl-4-phenylpentanoic acid
CID 175263687
(3S)-3-benzyl-5-(diethylamino)-3-hydroxy-2-phenylpentanoic acid
CID 123182974

Frequently Asked Questions

What is the IUPAC name of 2-but-1-enyl-2,3-diphenylbutanedioic acid?
The IUPAC name of 2-but-1-enyl-2,3-diphenylbutanedioic acid (CID 54319139) is 2-but-1-enyl-2,3-diphenylbutanedioic acid.
What is the SMILES notation for 2-but-1-enyl-2,3-diphenylbutanedioic acid?
The canonical SMILES for 2-but-1-enyl-2,3-diphenylbutanedioic acid is CCC=CC(C(=O)O)(c1ccccc1)C(C(=O)O)c1ccccc1.
What is the InChIKey of 2-but-1-enyl-2,3-diphenylbutanedioic acid?
The InChIKey is SQJMBSVFMJEFNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20O4/c1-2-3-14-20(19(23)24,16-12-8-5-9-13-16)17(18(21)22)15-10-6-4-7-11-15/h3-14,17H,2H2,1H3,(H,21,22)(H,23,24).
What are the key properties of 2-but-1-enyl-2,3-diphenylbutanedioic acid?
2-but-1-enyl-2,3-diphenylbutanedioic acid has a molecular weight of 324.38 g/mol, XLogP of 3.84, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-but-1-enyl-2,3-diphenylbutanedioic acid is sourced from PubChem (CID 54319139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).