2-benzyl-2-phenylbutanedioate

C17H14O4-2 — CID 78471369

IUPAC2-benzyl-2-phenylbutanedioate
SMILESO=C([O-])CC(Cc1ccccc1)(C(=O)[O-])c1ccccc1
InChIInChI=1S/C17H16O4/c18-15(19)12-17(16(20)21,14-9-5-2-6-10-14)11-13-7-3-1-4-8-13/h1-10H,11-12H2,(H,18,19)(H,20,21)/p-2
InChIKeyXMZOTUZIBWDGCN-UHFFFAOYSA-L
MW282.30 g/mol
LogP0.06
Rot. Bonds6

About 2-benzyl-2-phenylbutanedioate

2-benzyl-2-phenylbutanedioate (PubChem CID 78471369) has the molecular formula C17H14O4-2 and a molecular weight of 282.30 g/mol. Its IUPAC name is 2-benzyl-2-phenylbutanedioate.

Molecular Properties

Compound Name2-benzyl-2-phenylbutanedioate
PubChem CID78471369
Molecular FormulaC17H14O4-2
Molecular Weight282.30 g/mol
Exact Mass282.09
IUPAC Name2-benzyl-2-phenylbutanedioate
SMILESO=C([O-])CC(Cc1ccccc1)(C(=O)[O-])c1ccccc1
InChIInChI=1S/C17H16O4/c18-15(19)12-17(16(20)21,14-9-5-2-6-10-14)11-13-7-3-1-4-8-13/h1-10H,11-12H2,(H,18,19)(H,20,21)/p-2
InChIKeyXMZOTUZIBWDGCN-UHFFFAOYSA-L
XLogP0.06
TPSA80.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.30
LogP ≤ 50.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

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CID 7167573
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2-benzyl-2-methylbutanoate
CID 53446573
(2S)-4-(1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-2-benzyl-4-oxo-2-phenylbutanoic acid
CID 174478867
2-benzyl-8-methyl-2-phenylnonanoic acid
CID 154389519
calcium 2-benzyl-2-ethylpropanedioate
CID 153423943
dipotassium;2-benzyl-2-tert-butylpropanedioate
CID 139412006
lithium 2-phenylacetate
CID 19205773
(E)-2,2-dibenzylhex-3-enedioate
CID 23469784
phenylphosphanium;2,2,2-trifluoroacetate
CID 162300055
2-benzyl-2-phenylmethoxybutanedioate;dibenzyltin(2+)
CID 66766072
lithium;potassium;2-benzyl-2-ethylpropanedioate
CID 139411441

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-2-phenylbutanedioate?
The IUPAC name of 2-benzyl-2-phenylbutanedioate (CID 78471369) is 2-benzyl-2-phenylbutanedioate.
What is the SMILES notation for 2-benzyl-2-phenylbutanedioate?
The canonical SMILES for 2-benzyl-2-phenylbutanedioate is O=C([O-])CC(Cc1ccccc1)(C(=O)[O-])c1ccccc1.
What is the InChIKey of 2-benzyl-2-phenylbutanedioate?
The InChIKey is XMZOTUZIBWDGCN-UHFFFAOYSA-L. The full InChI is InChI=1S/C17H16O4/c18-15(19)12-17(16(20)21,14-9-5-2-6-10-14)11-13-7-3-1-4-8-13/h1-10H,11-12H2,(H,18,19)(H,20,21)/p-2.
What are the key properties of 2-benzyl-2-phenylbutanedioate?
2-benzyl-2-phenylbutanedioate has a molecular weight of 282.30 g/mol, XLogP of 0.06, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-2-phenylbutanedioate is sourced from PubChem (CID 78471369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).