benzyl 3-acetyl-5-oxohexanoate

C15H18O4 — CID 90944680

IUPACbenzyl 3-acetyl-5-oxohexanoate
SMILESCC(=O)CC(CC(=O)OCc1ccccc1)C(C)=O
InChIInChI=1S/C15H18O4/c1-11(16)8-14(12(2)17)9-15(18)19-10-13-6-4-3-5-7-13/h3-7,14H,8-10H2,1-2H3
InChIKeyDVWDUBHZNPBXCS-UHFFFAOYSA-N
MW262.31 g/mol
LogP2.30
Rot. Bonds7

About benzyl 3-acetyl-5-oxohexanoate

benzyl 3-acetyl-5-oxohexanoate (PubChem CID 90944680) has the molecular formula C15H18O4 and a molecular weight of 262.31 g/mol. Its IUPAC name is benzyl 3-acetyl-5-oxohexanoate.

Molecular Properties

Compound Namebenzyl 3-acetyl-5-oxohexanoate
PubChem CID90944680
Molecular FormulaC15H18O4
Molecular Weight262.31 g/mol
Exact Mass262.12
IUPAC Namebenzyl 3-acetyl-5-oxohexanoate
SMILESCC(=O)CC(CC(=O)OCc1ccccc1)C(C)=O
InChIInChI=1S/C15H18O4/c1-11(16)8-14(12(2)17)9-15(18)19-10-13-6-4-3-5-7-13/h3-7,14H,8-10H2,1-2H3
InChIKeyDVWDUBHZNPBXCS-UHFFFAOYSA-N
XLogP2.30
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.31
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-acetyl-6,10-dioxo-7-(2-oxopropyl)-10-phenylmethoxydecanoic acid
CID 161158120
3-benzylhexane-2,5-dione
CID 58379257
2-(2-oxo-2-phenylmethoxyethyl)butanedioic acid
CID 22986863
benzyl 3-hydroxybutanoate
CID 562226
benzyl 3,4-dimethylhexanoate
CID 123356915
dibenzyl 3-hydroxypentanedioate
CID 23067924
dibenzyl (2R)-2-(sulfanylmethyl)butanedioate
CID 159245060
benzyl 3-[cyclohexanecarbonyl(methyl)amino]-4-oxopentanoate
CID 70538797
benzyl 4-amino-3-methylpentanoate
CID 174893438
benzyl 2-acetyl-3-oxobutanoate
CID 15496135
benzyl (3S)-3-aminopentanoate
CID 89472657
benzyl (3S)-3-hydroxypentanoate
CID 131888436

Frequently Asked Questions

What is the IUPAC name of benzyl 3-acetyl-5-oxohexanoate?
The IUPAC name of benzyl 3-acetyl-5-oxohexanoate (CID 90944680) is benzyl 3-acetyl-5-oxohexanoate.
What is the SMILES notation for benzyl 3-acetyl-5-oxohexanoate?
The canonical SMILES for benzyl 3-acetyl-5-oxohexanoate is CC(=O)CC(CC(=O)OCc1ccccc1)C(C)=O.
What is the InChIKey of benzyl 3-acetyl-5-oxohexanoate?
The InChIKey is DVWDUBHZNPBXCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18O4/c1-11(16)8-14(12(2)17)9-15(18)19-10-13-6-4-3-5-7-13/h3-7,14H,8-10H2,1-2H3.
What are the key properties of benzyl 3-acetyl-5-oxohexanoate?
benzyl 3-acetyl-5-oxohexanoate has a molecular weight of 262.31 g/mol, XLogP of 2.30, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-acetyl-5-oxohexanoate is sourced from PubChem (CID 90944680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).