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

C24H30O4 — CID 18370641

IUPACbenzyl 2-acetyl-5-(4-methylphenyl)-5-propan-2-yloxypentanoate
SMILESCC(=O)C(CCC(OC(C)C)c1ccc(C)cc1)C(=O)OCc1ccccc1
InChIInChI=1S/C24H30O4/c1-17(2)28-23(21-12-10-18(3)11-13-21)15-14-22(19(4)25)24(26)27-16-20-8-6-5-7-9-20/h5-13,17,22-23H,14-16H2,1-4H3
InChIKeyGVWQHXSPWGBJBQ-UHFFFAOYSA-N
MW382.50 g/mol
LogP5.19
Rot. Bonds10

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

benzyl 2-acetyl-5-(4-methylphenyl)-5-propan-2-yloxypentanoate (PubChem CID 18370641) has the molecular formula C24H30O4 and a molecular weight of 382.50 g/mol. Its IUPAC name is benzyl 2-acetyl-5-(4-methylphenyl)-5-propan-2-yloxypentanoate.

Molecular Properties

Compound Namebenzyl 2-acetyl-5-(4-methylphenyl)-5-propan-2-yloxypentanoate
PubChem CID18370641
Molecular FormulaC24H30O4
Molecular Weight382.50 g/mol
Exact Mass382.21
IUPAC Namebenzyl 2-acetyl-5-(4-methylphenyl)-5-propan-2-yloxypentanoate
SMILESCC(=O)C(CCC(OC(C)C)c1ccc(C)cc1)C(=O)OCc1ccccc1
InChIInChI=1S/C24H30O4/c1-17(2)28-23(21-12-10-18(3)11-13-21)15-14-22(19(4)25)24(26)27-16-20-8-6-5-7-9-20/h5-13,17,22-23H,14-16H2,1-4H3
InChIKeyGVWQHXSPWGBJBQ-UHFFFAOYSA-N
XLogP5.19
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.50
LogP ≤ 55.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

benzyl 5-(4-methylphenyl)-2-oxo-5-propan-2-yloxypentanoate
CID 18370169
benzyl 2-acetyl-7-phenoxyheptanoate
CID 18370148
dibenzyl 2-[(1R)-1-(4-methylphenyl)-3-oxobutyl]propanedioate
CID 102029136
benzyl (2R)-2-methyl-3-oxobutanoate
CID 101065434
benzyl (2S)-2-amino-3-(4-methylphenyl)propanoate;hydrochloride
CID 139716246
3-O-benzyl 1-O-ethyl 2-(3-oxobutyl)propanedioate
CID 70677212
ethyl 2-acetyl-5-phenylpentanoate
CID 14921745
benzyl N-[2-acetyl-1-(4-methylphenyl)-3-oxobutyl]carbamate
CID 59510772
benzyl 2-acetyl-3-oxobutanoate
CID 15496135
tetrabenzyl propane-1,1,3,3-tetracarboxylate
CID 139256040
3-O-benzyl 1-O-ethyl 2-ethylpropanedioate
CID 57182542
4-methyl-2-phenylmethoxycarbonylpentanoic acid
CID 54223940

Frequently Asked Questions

What is the IUPAC name of benzyl 2-acetyl-5-(4-methylphenyl)-5-propan-2-yloxypentanoate?
The IUPAC name of benzyl 2-acetyl-5-(4-methylphenyl)-5-propan-2-yloxypentanoate (CID 18370641) is benzyl 2-acetyl-5-(4-methylphenyl)-5-propan-2-yloxypentanoate.
What is the SMILES notation for benzyl 2-acetyl-5-(4-methylphenyl)-5-propan-2-yloxypentanoate?
The canonical SMILES for benzyl 2-acetyl-5-(4-methylphenyl)-5-propan-2-yloxypentanoate is CC(=O)C(CCC(OC(C)C)c1ccc(C)cc1)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl 2-acetyl-5-(4-methylphenyl)-5-propan-2-yloxypentanoate?
The InChIKey is GVWQHXSPWGBJBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30O4/c1-17(2)28-23(21-12-10-18(3)11-13-21)15-14-22(19(4)25)24(26)27-16-20-8-6-5-7-9-20/h5-13,17,22-23H,14-16H2,1-4H3.
What are the key properties of benzyl 2-acetyl-5-(4-methylphenyl)-5-propan-2-yloxypentanoate?
benzyl 2-acetyl-5-(4-methylphenyl)-5-propan-2-yloxypentanoate has a molecular weight of 382.50 g/mol, XLogP of 5.19, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-acetyl-5-(4-methylphenyl)-5-propan-2-yloxypentanoate is sourced from PubChem (CID 18370641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).