benzyl 8-hydroxy-8-methyl-2-oxononanoate

C17H24O4 — CID 134392729

IUPACbenzyl 8-hydroxy-8-methyl-2-oxononanoate
SMILESCC(C)(O)CCCCCC(=O)C(=O)OCc1ccccc1
InChIInChI=1S/C17H24O4/c1-17(2,20)12-8-4-7-11-15(18)16(19)21-13-14-9-5-3-6-10-14/h3,5-6,9-10,20H,4,7-8,11-13H2,1-2H3
InChIKeySOYUSDGSIRRJIQ-UHFFFAOYSA-N
MW292.37 g/mol
LogP3.02
Rot. Bonds9

About benzyl 8-hydroxy-8-methyl-2-oxononanoate

benzyl 8-hydroxy-8-methyl-2-oxononanoate (PubChem CID 134392729) has the molecular formula C17H24O4 and a molecular weight of 292.37 g/mol. Its IUPAC name is benzyl 8-hydroxy-8-methyl-2-oxononanoate.

Molecular Properties

Compound Namebenzyl 8-hydroxy-8-methyl-2-oxononanoate
PubChem CID134392729
Molecular FormulaC17H24O4
Molecular Weight292.37 g/mol
Exact Mass292.17
IUPAC Namebenzyl 8-hydroxy-8-methyl-2-oxononanoate
SMILESCC(C)(O)CCCCCC(=O)C(=O)OCc1ccccc1
InChIInChI=1S/C17H24O4/c1-17(2,20)12-8-4-7-11-15(18)16(19)21-13-14-9-5-3-6-10-14/h3,5-6,9-10,20H,4,7-8,11-13H2,1-2H3
InChIKeySOYUSDGSIRRJIQ-UHFFFAOYSA-N
XLogP3.02
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.37
LogP ≤ 53.02
H-Bond Donors ≤ 51
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 8,8-difluoro-2-oxononanoate
CID 134392727
benzyl 2-oxodecanoate
CID 18370296
benzyl 2-oxo-8-phenyloctanoate
CID 18371042
benzyl 6-amino-2-oxohexanoate
CID 175985284
benzyl 2,8-dioxo-8-phenyloctanoate
CID 134392623
benzyl 2-oxonon-8-enoate
CID 150291557
benzyl 5-methyl-2-oxohexanoate
CID 18370146
benzyl 2-[2,7-dimethyl-7-(2-oxo-2-phenylmethoxyacetyl)peroxyoctan-2-yl]peroxy-2-oxoacetate
CID 18939208
benzyl 5-(4-methoxyphenyl)-2-oxopentanoate
CID 18370787
benzyl 6-benzamido-2-oxohexanoate
CID 134392614
2-methyl-6-phenylmethoxyhexan-2-ol
CID 130681536
benzyl 2-oxo-6-(2-propan-2-ylcyclopropyl)hexanoate
CID 134392613

Frequently Asked Questions

What is the IUPAC name of benzyl 8-hydroxy-8-methyl-2-oxononanoate?
The IUPAC name of benzyl 8-hydroxy-8-methyl-2-oxononanoate (CID 134392729) is benzyl 8-hydroxy-8-methyl-2-oxononanoate.
What is the SMILES notation for benzyl 8-hydroxy-8-methyl-2-oxononanoate?
The canonical SMILES for benzyl 8-hydroxy-8-methyl-2-oxononanoate is CC(C)(O)CCCCCC(=O)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl 8-hydroxy-8-methyl-2-oxononanoate?
The InChIKey is SOYUSDGSIRRJIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24O4/c1-17(2,20)12-8-4-7-11-15(18)16(19)21-13-14-9-5-3-6-10-14/h3,5-6,9-10,20H,4,7-8,11-13H2,1-2H3.
What are the key properties of benzyl 8-hydroxy-8-methyl-2-oxononanoate?
benzyl 8-hydroxy-8-methyl-2-oxononanoate has a molecular weight of 292.37 g/mol, XLogP of 3.02, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 8-hydroxy-8-methyl-2-oxononanoate is sourced from PubChem (CID 134392729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).