benzyl (2R)-2-benzoyl-4-oxopentanoate

C19H18O4 — CID 124636455

IUPACbenzyl (2R)-2-benzoyl-4-oxopentanoate
SMILESCC(=O)C[C@@H](C(=O)OCc1ccccc1)C(=O)c1ccccc1
InChIInChI=1S/C19H18O4/c1-14(20)12-17(18(21)16-10-6-3-7-11-16)19(22)23-13-15-8-4-2-5-9-15/h2-11,17H,12-13H2,1H3/t17-/m1/s1
InChIKeySTNQHSBNSPPAGH-QGZVFWFLSA-N
MW310.35 g/mol
LogP3.21
Rot. Bonds7

About benzyl (2R)-2-benzoyl-4-oxopentanoate

benzyl (2R)-2-benzoyl-4-oxopentanoate (PubChem CID 124636455) has the molecular formula C19H18O4 and a molecular weight of 310.35 g/mol. Its IUPAC name is benzyl (2R)-2-benzoyl-4-oxopentanoate.

Molecular Properties

Compound Namebenzyl (2R)-2-benzoyl-4-oxopentanoate
PubChem CID124636455
Molecular FormulaC19H18O4
Molecular Weight310.35 g/mol
Exact Mass310.12
IUPAC Namebenzyl (2R)-2-benzoyl-4-oxopentanoate
SMILESCC(=O)C[C@@H](C(=O)OCc1ccccc1)C(=O)c1ccccc1
InChIInChI=1S/C19H18O4/c1-14(20)12-17(18(21)16-10-6-3-7-11-16)19(22)23-13-15-8-4-2-5-9-15/h2-11,17H,12-13H2,1H3/t17-/m1/s1
InChIKeySTNQHSBNSPPAGH-QGZVFWFLSA-N
XLogP3.21
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.35
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-benzoyl-4-oxopentanoate
CID 14689358
ethane;methyl 2-benzoyl-4-oxopentanoate
CID 91281655
4-oxo-4-phenylmethoxy-3-phenylmethoxycarbonylbutanoic acid
CID 23598271
tetrabenzyl propane-1,1,3,3-tetracarboxylate
CID 139256040
1-O,1-O-dibenzyl 2-O-ethyl ethane-1,1,2-tricarboxylate
CID 130210104
3-O-benzyl 1-O-ethyl 2-(3-oxobutyl)propanedioate
CID 70677212
ethyl 2-(4-methylbenzoyl)-4-oxopentanoate
CID 178031429
benzyl 3-acetyl-5-oxohexanoate
CID 90944680
benzyl 2-acetyl-3-oxobutanoate
CID 15496135
dibenzyl 2-[(1R)-1-(4-methylphenyl)-3-oxobutyl]propanedioate
CID 102029136
3-O-benzyl 1-O-ethyl 2-ethylpropanedioate
CID 57182542
4-methyl-2-phenylmethoxycarbonylpentanoic acid
CID 54223940

Frequently Asked Questions

What is the IUPAC name of benzyl (2R)-2-benzoyl-4-oxopentanoate?
The IUPAC name of benzyl (2R)-2-benzoyl-4-oxopentanoate (CID 124636455) is benzyl (2R)-2-benzoyl-4-oxopentanoate.
What is the SMILES notation for benzyl (2R)-2-benzoyl-4-oxopentanoate?
The canonical SMILES for benzyl (2R)-2-benzoyl-4-oxopentanoate is CC(=O)C[C@@H](C(=O)OCc1ccccc1)C(=O)c1ccccc1.
What is the InChIKey of benzyl (2R)-2-benzoyl-4-oxopentanoate?
The InChIKey is STNQHSBNSPPAGH-QGZVFWFLSA-N. The full InChI is InChI=1S/C19H18O4/c1-14(20)12-17(18(21)16-10-6-3-7-11-16)19(22)23-13-15-8-4-2-5-9-15/h2-11,17H,12-13H2,1H3/t17-/m1/s1.
What are the key properties of benzyl (2R)-2-benzoyl-4-oxopentanoate?
benzyl (2R)-2-benzoyl-4-oxopentanoate has a molecular weight of 310.35 g/mol, XLogP of 3.21, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2R)-2-benzoyl-4-oxopentanoate is sourced from PubChem (CID 124636455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).