benzyl 2,8-dioxo-8-phenyloctanoate

C21H22O4 — CID 134392623

IUPACbenzyl 2,8-dioxo-8-phenyloctanoate
SMILESO=C(CCCCCC(=O)c1ccccc1)C(=O)OCc1ccccc1
InChIInChI=1S/C21H22O4/c22-19(18-12-6-2-7-13-18)14-8-3-9-15-20(23)21(24)25-16-17-10-4-1-5-11-17/h1-2,4-7,10-13H,3,8-9,14-16H2
InChIKeyIIGKKSRVXLAWLL-UHFFFAOYSA-N
MW338.40 g/mol
LogP4.13
Rot. Bonds10

About benzyl 2,8-dioxo-8-phenyloctanoate

benzyl 2,8-dioxo-8-phenyloctanoate (PubChem CID 134392623) has the molecular formula C21H22O4 and a molecular weight of 338.40 g/mol. Its IUPAC name is benzyl 2,8-dioxo-8-phenyloctanoate.

Molecular Properties

Compound Namebenzyl 2,8-dioxo-8-phenyloctanoate
PubChem CID134392623
Molecular FormulaC21H22O4
Molecular Weight338.40 g/mol
Exact Mass338.15
IUPAC Namebenzyl 2,8-dioxo-8-phenyloctanoate
SMILESO=C(CCCCCC(=O)c1ccccc1)C(=O)OCc1ccccc1
InChIInChI=1S/C21H22O4/c22-19(18-12-6-2-7-13-18)14-8-3-9-15-20(23)21(24)25-16-17-10-4-1-5-11-17/h1-2,4-7,10-13H,3,8-9,14-16H2
InChIKeyIIGKKSRVXLAWLL-UHFFFAOYSA-N
XLogP4.13
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.40
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

benzyl 2-oxo-8-phenyloctanoate
CID 18371042
benzyl 2-oxodecanoate
CID 18370296
benzyl 6-amino-2-oxohexanoate
CID 175985284
benzyl 6-benzamido-2-oxohexanoate
CID 134392614
benzyl 2-oxonon-8-enoate
CID 150291557
benzyl 8-hydroxy-8-methyl-2-oxononanoate
CID 134392729
benzyl 2,5-dioxo-5-(4-phenoxyphenyl)pentanoate
CID 134392663
1,15-diphenylpentadecane-1,15-dione
CID 159981687
benzyl 8,8-difluoro-2-oxononanoate
CID 134392727
benzyl 2,6-dioxo-6-thiophen-2-ylhexanoate
CID 134392621
26-oxo-26-phenylmethoxyhexacosanoic acid
CID 155487553
amino 9-oxo-9-phenylnonanoate
CID 174840256

Frequently Asked Questions

What is the IUPAC name of benzyl 2,8-dioxo-8-phenyloctanoate?
The IUPAC name of benzyl 2,8-dioxo-8-phenyloctanoate (CID 134392623) is benzyl 2,8-dioxo-8-phenyloctanoate.
What is the SMILES notation for benzyl 2,8-dioxo-8-phenyloctanoate?
The canonical SMILES for benzyl 2,8-dioxo-8-phenyloctanoate is O=C(CCCCCC(=O)c1ccccc1)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl 2,8-dioxo-8-phenyloctanoate?
The InChIKey is IIGKKSRVXLAWLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22O4/c22-19(18-12-6-2-7-13-18)14-8-3-9-15-20(23)21(24)25-16-17-10-4-1-5-11-17/h1-2,4-7,10-13H,3,8-9,14-16H2.
What are the key properties of benzyl 2,8-dioxo-8-phenyloctanoate?
benzyl 2,8-dioxo-8-phenyloctanoate has a molecular weight of 338.40 g/mol, XLogP of 4.13, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2,8-dioxo-8-phenyloctanoate is sourced from PubChem (CID 134392623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).