benzyl benzoate;ethyl 3-oxobutanoate

C20H22O5 — CID 174984121

IUPACbenzyl benzoate;ethyl 3-oxobutanoate
SMILESCCOC(=O)CC(C)=O.O=C(OCc1ccccc1)c1ccccc1
InChIInChI=1S/C14H12O2.C6H10O3/c15-14(13-9-5-2-6-10-13)16-11-12-7-3-1-4-8-12;1-3-9-6(8)4-5(2)7/h1-10H,11H2;3-4H2,1-2H3
InChIKeyJJYBSEJAPBUAJS-UHFFFAOYSA-N
MW342.39 g/mol
LogP3.57
Rot. Bonds6

About benzyl benzoate;ethyl 3-oxobutanoate

benzyl benzoate;ethyl 3-oxobutanoate (PubChem CID 174984121) has the molecular formula C20H22O5 and a molecular weight of 342.39 g/mol. Its IUPAC name is benzyl benzoate;ethyl 3-oxobutanoate.

Molecular Properties

Compound Namebenzyl benzoate;ethyl 3-oxobutanoate
PubChem CID174984121
Molecular FormulaC20H22O5
Molecular Weight342.39 g/mol
Exact Mass342.15
IUPAC Namebenzyl benzoate;ethyl 3-oxobutanoate
SMILESCCOC(=O)CC(C)=O.O=C(OCc1ccccc1)c1ccccc1
InChIInChI=1S/C14H12O2.C6H10O3/c15-14(13-9-5-2-6-10-13)16-11-12-7-3-1-4-8-12;1-3-9-6(8)4-5(2)7/h1-10H,11H2;3-4H2,1-2H3
InChIKeyJJYBSEJAPBUAJS-UHFFFAOYSA-N
XLogP3.57
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.39
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

benzyl benzoate
CID 2345
benzyl acetate;benzyl benzoate
CID 158805672
benzene;ethyl 3-oxobutanoate
CID 142838221
benzyl 4-acetylbenzoate
CID 590101
4-O-benzyl 1-O-methyl benzene-1,4-dicarboxylate
CID 595908
benzyl 4-[(2S)-2-amino-3-ethoxy-3-oxopropyl]benzoate
CID 54200487
(4-ethoxyphenyl)methyl benzoate
CID 91595481
benzyl propanoate;methyl benzoate
CID 70307580
benzyl 3-oxobutanoate;2-methylpentane
CID 174912081
CID 158970570
CID 158970570
benzyl benzoate;2-phenylacetic acid
CID 70386781
2-phenylmethoxyethyl 3-oxobutanoate
CID 14025141

Frequently Asked Questions

What is the IUPAC name of benzyl benzoate;ethyl 3-oxobutanoate?
The IUPAC name of benzyl benzoate;ethyl 3-oxobutanoate (CID 174984121) is benzyl benzoate;ethyl 3-oxobutanoate.
What is the SMILES notation for benzyl benzoate;ethyl 3-oxobutanoate?
The canonical SMILES for benzyl benzoate;ethyl 3-oxobutanoate is CCOC(=O)CC(C)=O.O=C(OCc1ccccc1)c1ccccc1.
What is the InChIKey of benzyl benzoate;ethyl 3-oxobutanoate?
The InChIKey is JJYBSEJAPBUAJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12O2.C6H10O3/c15-14(13-9-5-2-6-10-13)16-11-12-7-3-1-4-8-12;1-3-9-6(8)4-5(2)7/h1-10H,11H2;3-4H2,1-2H3.
What are the key properties of benzyl benzoate;ethyl 3-oxobutanoate?
benzyl benzoate;ethyl 3-oxobutanoate has a molecular weight of 342.39 g/mol, XLogP of 3.57, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl benzoate;ethyl 3-oxobutanoate is sourced from PubChem (CID 174984121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).