3-[[3-(2-acetyl-3-oxobutyl)-5-tert-butylphenyl]methyl]pentane-2,4-dione

C22H30O4 — CID 67461255

IUPAC3-[[3-(2-acetyl-3-oxobutyl)-5-tert-butylphenyl]methyl]pentane-2,4-dione
SMILESCC(=O)C(Cc1cc(CC(C(C)=O)C(C)=O)cc(C(C)(C)C)c1)C(C)=O
InChIInChI=1S/C22H30O4/c1-13(23)20(14(2)24)11-17-8-18(10-19(9-17)22(5,6)7)12-21(15(3)25)16(4)26/h8-10,20-21H,11-12H2,1-7H3
InChIKeyPUJUFDBJBDVKSZ-UHFFFAOYSA-N
MW358.48 g/mol
LogP3.66
Rot. Bonds8

About 3-[[3-(2-acetyl-3-oxobutyl)-5-tert-butylphenyl]methyl]pentane-2,4-dione

3-[[3-(2-acetyl-3-oxobutyl)-5-tert-butylphenyl]methyl]pentane-2,4-dione (PubChem CID 67461255) has the molecular formula C22H30O4 and a molecular weight of 358.48 g/mol. Its IUPAC name is 3-[[3-(2-acetyl-3-oxobutyl)-5-tert-butylphenyl]methyl]pentane-2,4-dione.

Molecular Properties

Compound Name3-[[3-(2-acetyl-3-oxobutyl)-5-tert-butylphenyl]methyl]pentane-2,4-dione
PubChem CID67461255
Molecular FormulaC22H30O4
Molecular Weight358.48 g/mol
Exact Mass358.21
IUPAC Name3-[[3-(2-acetyl-3-oxobutyl)-5-tert-butylphenyl]methyl]pentane-2,4-dione
SMILESCC(=O)C(Cc1cc(CC(C(C)=O)C(C)=O)cc(C(C)(C)C)c1)C(C)=O
InChIInChI=1S/C22H30O4/c1-13(23)20(14(2)24)11-17-8-18(10-19(9-17)22(5,6)7)12-21(15(3)25)16(4)26/h8-10,20-21H,11-12H2,1-7H3
InChIKeyPUJUFDBJBDVKSZ-UHFFFAOYSA-N
XLogP3.66
TPSA68.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.48
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-[[3-(2-acetyl-3-oxobutyl)-5-tert-butylphenyl]methyl]pentane-2,4-dione with MolForge

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Related Compounds

2-[[3-(2-carboxy-3-oxobutyl)phenyl]methyl]-3-oxobutanoic acid
CID 141240028
4-(2-acetyl-3-oxobutyl)benzoic acid
CID 91216903
ethyl 2-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-3-oxobutanoate
CID 67404141
(2S)-2-amino-3-(3-tert-butylphenyl)propanoic acid;hydrochloride
CID 20706030
3-[(3,4-dimethoxyphenyl)methyl]pentane-2,4-dione
CID 137479905
3-bromo-4-[3-chloro-5-(trifluoromethyl)phenyl]butan-2-one
CID 116700838
3-[[3-(3-phenylphenyl)phenyl]methyl]pentane-2,4-dione
CID 70902423
(3R)-3-amino-4-(4-tert-butylphenyl)butan-2-one;ethane
CID 143606958
2-[3,5-bis(2-methylpropyl)phenyl]propan-2-yl carbamate
CID 66715109
1,3-bis(3,5-ditert-butylphenyl)propan-2-one;2,6-dimethylheptan-4-one
CID 158856383
3-bromo-4-[3-bromo-5-(trifluoromethyl)phenyl]butan-2-one
CID 65489655
2-[(3-tert-butyl-4-hydroxy-5-methylphenyl)methyl]propanedioate
CID 18414820

Frequently Asked Questions

What is the IUPAC name of 3-[[3-(2-acetyl-3-oxobutyl)-5-tert-butylphenyl]methyl]pentane-2,4-dione?
The IUPAC name of 3-[[3-(2-acetyl-3-oxobutyl)-5-tert-butylphenyl]methyl]pentane-2,4-dione (CID 67461255) is 3-[[3-(2-acetyl-3-oxobutyl)-5-tert-butylphenyl]methyl]pentane-2,4-dione.
What is the SMILES notation for 3-[[3-(2-acetyl-3-oxobutyl)-5-tert-butylphenyl]methyl]pentane-2,4-dione?
The canonical SMILES for 3-[[3-(2-acetyl-3-oxobutyl)-5-tert-butylphenyl]methyl]pentane-2,4-dione is CC(=O)C(Cc1cc(CC(C(C)=O)C(C)=O)cc(C(C)(C)C)c1)C(C)=O.
What is the InChIKey of 3-[[3-(2-acetyl-3-oxobutyl)-5-tert-butylphenyl]methyl]pentane-2,4-dione?
The InChIKey is PUJUFDBJBDVKSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30O4/c1-13(23)20(14(2)24)11-17-8-18(10-19(9-17)22(5,6)7)12-21(15(3)25)16(4)26/h8-10,20-21H,11-12H2,1-7H3.
What are the key properties of 3-[[3-(2-acetyl-3-oxobutyl)-5-tert-butylphenyl]methyl]pentane-2,4-dione?
3-[[3-(2-acetyl-3-oxobutyl)-5-tert-butylphenyl]methyl]pentane-2,4-dione has a molecular weight of 358.48 g/mol, XLogP of 3.66, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-(2-acetyl-3-oxobutyl)-5-tert-butylphenyl]methyl]pentane-2,4-dione is sourced from PubChem (CID 67461255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).