3-[3-[2-acetyl-2-[[3-(2-methyl-3-oxobutyl)phenyl]methyl]-3-oxobutyl]phenyl]-2,2-dimethylpropanoic acid

C29H36O5 — CID 137475002

IUPAC3-[3-[2-acetyl-2-[[3-(2-methyl-3-oxobutyl)phenyl]methyl]-3-oxobutyl]phenyl]-2,2-dimethylpropanoic acid
SMILESCC(=O)C(C)Cc1cccc(CC(Cc2cccc(CC(C)(C)C(=O)O)c2)(C(C)=O)C(C)=O)c1
InChIInChI=1S/C29H36O5/c1-19(20(2)30)13-23-9-7-11-25(14-23)17-29(21(3)31,22(4)32)18-26-12-8-10-24(15-26)16-28(5,6)27(33)34/h7-12,14-15,19H,13,16-18H2,1-6H3,(H,33,34)
InChIKeyQCHMHJVZKHNCEI-UHFFFAOYSA-N
MW464.60 g/mol
LogP5.06
Rot. Bonds12

About 3-[3-[2-acetyl-2-[[3-(2-methyl-3-oxobutyl)phenyl]methyl]-3-oxobutyl]phenyl]-2,2-dimethylpropanoic acid

3-[3-[2-acetyl-2-[[3-(2-methyl-3-oxobutyl)phenyl]methyl]-3-oxobutyl]phenyl]-2,2-dimethylpropanoic acid (PubChem CID 137475002) has the molecular formula C29H36O5 and a molecular weight of 464.60 g/mol. Its IUPAC name is 3-[3-[2-acetyl-2-[[3-(2-methyl-3-oxobutyl)phenyl]methyl]-3-oxobutyl]phenyl]-2,2-dimethylpropanoic acid.

Molecular Properties

Compound Name3-[3-[2-acetyl-2-[[3-(2-methyl-3-oxobutyl)phenyl]methyl]-3-oxobutyl]phenyl]-2,2-dimethylpropanoic acid
PubChem CID137475002
Molecular FormulaC29H36O5
Molecular Weight464.60 g/mol
Exact Mass464.26
IUPAC Name3-[3-[2-acetyl-2-[[3-(2-methyl-3-oxobutyl)phenyl]methyl]-3-oxobutyl]phenyl]-2,2-dimethylpropanoic acid
SMILESCC(=O)C(C)Cc1cccc(CC(Cc2cccc(CC(C)(C)C(=O)O)c2)(C(C)=O)C(C)=O)c1
InChIInChI=1S/C29H36O5/c1-19(20(2)30)13-23-9-7-11-25(14-23)17-29(21(3)31,22(4)32)18-26-12-8-10-24(15-26)16-28(5,6)27(33)34/h7-12,14-15,19H,13,16-18H2,1-6H3,(H,33,34)
InChIKeyQCHMHJVZKHNCEI-UHFFFAOYSA-N
XLogP5.06
TPSA88.51 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.60
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-methyl-4-(3-propylphenyl)butan-2-one
CID 126489202
2,2-dimethyl-3-[3-(2,2,2-trifluoroethyl)phenyl]propanoic acid
CID 117404459
3-[3-(2,2-difluoropropyl)phenyl]-2-methylpropanoic acid
CID 84703295
2,2-dimethyl-3-(3-propan-2-yloxyphenyl)propanoic acid
CID 117345113
3-(3-iodophenyl)-2,2-dimethylpropanoic acid
CID 138508187
2,2-dimethyl-3-[4-(2-methylpropyl)phenyl]propanoic acid
CID 82290776
3-methyl-4-[4-(2-methyl-3-oxobutyl)phenyl]butan-2-one
CID 19020081
3-[3-(diethylamino)phenyl]-2,2-dimethylpropanoic acid
CID 117376875
3-[3-(2-methoxypropan-2-yl)phenyl]-2,2-dimethylpropanoic acid
CID 117107885
3-[3-[(1-methoxycyclopropyl)methyl]phenyl]-2,2-dimethylpropanoic acid
CID 117107914
2-[[3-(2-carboxy-3-oxobutyl)phenyl]methyl]-3-oxobutanoic acid
CID 141240028
3-(3-aminophenyl)-2-methylpropanoic acid
CID 66894775

Frequently Asked Questions

What is the IUPAC name of 3-[3-[2-acetyl-2-[[3-(2-methyl-3-oxobutyl)phenyl]methyl]-3-oxobutyl]phenyl]-2,2-dimethylpropanoic acid?
The IUPAC name of 3-[3-[2-acetyl-2-[[3-(2-methyl-3-oxobutyl)phenyl]methyl]-3-oxobutyl]phenyl]-2,2-dimethylpropanoic acid (CID 137475002) is 3-[3-[2-acetyl-2-[[3-(2-methyl-3-oxobutyl)phenyl]methyl]-3-oxobutyl]phenyl]-2,2-dimethylpropanoic acid.
What is the SMILES notation for 3-[3-[2-acetyl-2-[[3-(2-methyl-3-oxobutyl)phenyl]methyl]-3-oxobutyl]phenyl]-2,2-dimethylpropanoic acid?
The canonical SMILES for 3-[3-[2-acetyl-2-[[3-(2-methyl-3-oxobutyl)phenyl]methyl]-3-oxobutyl]phenyl]-2,2-dimethylpropanoic acid is CC(=O)C(C)Cc1cccc(CC(Cc2cccc(CC(C)(C)C(=O)O)c2)(C(C)=O)C(C)=O)c1.
What is the InChIKey of 3-[3-[2-acetyl-2-[[3-(2-methyl-3-oxobutyl)phenyl]methyl]-3-oxobutyl]phenyl]-2,2-dimethylpropanoic acid?
The InChIKey is QCHMHJVZKHNCEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36O5/c1-19(20(2)30)13-23-9-7-11-25(14-23)17-29(21(3)31,22(4)32)18-26-12-8-10-24(15-26)16-28(5,6)27(33)34/h7-12,14-15,19H,13,16-18H2,1-6H3,(H,33,34).
What are the key properties of 3-[3-[2-acetyl-2-[[3-(2-methyl-3-oxobutyl)phenyl]methyl]-3-oxobutyl]phenyl]-2,2-dimethylpropanoic acid?
3-[3-[2-acetyl-2-[[3-(2-methyl-3-oxobutyl)phenyl]methyl]-3-oxobutyl]phenyl]-2,2-dimethylpropanoic acid has a molecular weight of 464.60 g/mol, XLogP of 5.06, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[2-acetyl-2-[[3-(2-methyl-3-oxobutyl)phenyl]methyl]-3-oxobutyl]phenyl]-2,2-dimethylpropanoic acid is sourced from PubChem (CID 137475002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).