benzyl 5-(4-methylphenyl)-2-oxo-5-propan-2-yloxypentanoate

C22H26O4 — CID 18370169

IUPACbenzyl 5-(4-methylphenyl)-2-oxo-5-propan-2-yloxypentanoate
SMILESCc1ccc(C(CCC(=O)C(=O)OCc2ccccc2)OC(C)C)cc1
InChIInChI=1S/C22H26O4/c1-16(2)26-21(19-11-9-17(3)10-12-19)14-13-20(23)22(24)25-15-18-7-5-4-6-8-18/h4-12,16,21H,13-15H2,1-3H3
InChIKeyRRMHOZJXZPWPKK-UHFFFAOYSA-N
MW354.45 g/mol
LogP4.55
Rot. Bonds9

About benzyl 5-(4-methylphenyl)-2-oxo-5-propan-2-yloxypentanoate

benzyl 5-(4-methylphenyl)-2-oxo-5-propan-2-yloxypentanoate (PubChem CID 18370169) has the molecular formula C22H26O4 and a molecular weight of 354.45 g/mol. Its IUPAC name is benzyl 5-(4-methylphenyl)-2-oxo-5-propan-2-yloxypentanoate.

Molecular Properties

Compound Namebenzyl 5-(4-methylphenyl)-2-oxo-5-propan-2-yloxypentanoate
PubChem CID18370169
Molecular FormulaC22H26O4
Molecular Weight354.45 g/mol
Exact Mass354.18
IUPAC Namebenzyl 5-(4-methylphenyl)-2-oxo-5-propan-2-yloxypentanoate
SMILESCc1ccc(C(CCC(=O)C(=O)OCc2ccccc2)OC(C)C)cc1
InChIInChI=1S/C22H26O4/c1-16(2)26-21(19-11-9-17(3)10-12-19)14-13-20(23)22(24)25-15-18-7-5-4-6-8-18/h4-12,16,21H,13-15H2,1-3H3
InChIKeyRRMHOZJXZPWPKK-UHFFFAOYSA-N
XLogP4.55
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.45
LogP ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

benzyl 2-acetyl-5-(4-methylphenyl)-5-propan-2-yloxypentanoate
CID 18370641
benzyl 5-methyl-2-oxohexanoate
CID 18370146
(4-methylphenyl)methyl 5-amino-2-oxopentanoate
CID 141463873
benzyl 2-oxodecanoate
CID 18370296
benzyl 6-amino-2-oxohexanoate
CID 175985284
benzyl 2-oxo-8-phenyloctanoate
CID 18371042
benzyl 1-propan-2-yloxyethyl carbonate
CID 118149586
benzyl (2Z)-2-hydroxyimino-5-methoxy-5-phenylpentanoate
CID 18370746
benzyl carbamate;4-methylpentanoic acid
CID 144902087
benzyl 3-(3-methylphenyl)-2-oxopropanoate
CID 18370861
benzyl 2,8-dioxo-8-phenyloctanoate
CID 134392623
benzyl 8-hydroxy-8-methyl-2-oxononanoate
CID 134392729

Frequently Asked Questions

What is the IUPAC name of benzyl 5-(4-methylphenyl)-2-oxo-5-propan-2-yloxypentanoate?
The IUPAC name of benzyl 5-(4-methylphenyl)-2-oxo-5-propan-2-yloxypentanoate (CID 18370169) is benzyl 5-(4-methylphenyl)-2-oxo-5-propan-2-yloxypentanoate.
What is the SMILES notation for benzyl 5-(4-methylphenyl)-2-oxo-5-propan-2-yloxypentanoate?
The canonical SMILES for benzyl 5-(4-methylphenyl)-2-oxo-5-propan-2-yloxypentanoate is Cc1ccc(C(CCC(=O)C(=O)OCc2ccccc2)OC(C)C)cc1.
What is the InChIKey of benzyl 5-(4-methylphenyl)-2-oxo-5-propan-2-yloxypentanoate?
The InChIKey is RRMHOZJXZPWPKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26O4/c1-16(2)26-21(19-11-9-17(3)10-12-19)14-13-20(23)22(24)25-15-18-7-5-4-6-8-18/h4-12,16,21H,13-15H2,1-3H3.
What are the key properties of benzyl 5-(4-methylphenyl)-2-oxo-5-propan-2-yloxypentanoate?
benzyl 5-(4-methylphenyl)-2-oxo-5-propan-2-yloxypentanoate has a molecular weight of 354.45 g/mol, XLogP of 4.55, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 5-(4-methylphenyl)-2-oxo-5-propan-2-yloxypentanoate is sourced from PubChem (CID 18370169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).