methyl 2-benzhydryl-3-oxobutanoate

C18H18O3 — CID 15254337

IUPACmethyl 2-benzhydryl-3-oxobutanoate
SMILESCOC(=O)C(C(C)=O)C(c1ccccc1)c1ccccc1
InChIInChI=1S/C18H18O3/c1-13(19)16(18(20)21-2)17(14-9-5-3-6-10-14)15-11-7-4-8-12-15/h3-12,16-17H,1-2H3
InChIKeyBSBJEOUBMHQNTP-UHFFFAOYSA-N
MW282.34 g/mol
LogP3.20
Rot. Bonds5

About methyl 2-benzhydryl-3-oxobutanoate

methyl 2-benzhydryl-3-oxobutanoate (PubChem CID 15254337) has the molecular formula C18H18O3 and a molecular weight of 282.34 g/mol. Its IUPAC name is methyl 2-benzhydryl-3-oxobutanoate.

Molecular Properties

Compound Namemethyl 2-benzhydryl-3-oxobutanoate
PubChem CID15254337
Molecular FormulaC18H18O3
Molecular Weight282.34 g/mol
Exact Mass282.13
IUPAC Namemethyl 2-benzhydryl-3-oxobutanoate
SMILESCOC(=O)C(C(C)=O)C(c1ccccc1)c1ccccc1
InChIInChI=1S/C18H18O3/c1-13(19)16(18(20)21-2)17(14-9-5-3-6-10-14)15-11-7-4-8-12-15/h3-12,16-17H,1-2H3
InChIKeyBSBJEOUBMHQNTP-UHFFFAOYSA-N
XLogP3.20
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.34
LogP ≤ 53.20
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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Frequently Asked Questions

What is the IUPAC name of methyl 2-benzhydryl-3-oxobutanoate?
The IUPAC name of methyl 2-benzhydryl-3-oxobutanoate (CID 15254337) is methyl 2-benzhydryl-3-oxobutanoate.
What is the SMILES notation for methyl 2-benzhydryl-3-oxobutanoate?
The canonical SMILES for methyl 2-benzhydryl-3-oxobutanoate is COC(=O)C(C(C)=O)C(c1ccccc1)c1ccccc1.
What is the InChIKey of methyl 2-benzhydryl-3-oxobutanoate?
The InChIKey is BSBJEOUBMHQNTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18O3/c1-13(19)16(18(20)21-2)17(14-9-5-3-6-10-14)15-11-7-4-8-12-15/h3-12,16-17H,1-2H3.
What are the key properties of methyl 2-benzhydryl-3-oxobutanoate?
methyl 2-benzhydryl-3-oxobutanoate has a molecular weight of 282.34 g/mol, XLogP of 3.20, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-benzhydryl-3-oxobutanoate is sourced from PubChem (CID 15254337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).