2,4-dimethyl-2-phenylpentanoic acid;2-[4-(2-methylpropyl)phenyl]propanoic acid

C26H36O4 — CID 172770094

IUPAC2,4-dimethyl-2-phenylpentanoic acid;2-[4-(2-methylpropyl)phenyl]propanoic acid
SMILESCC(C)CC(C)(C(=O)O)c1ccccc1.CC(C)Cc1ccc(C(C)C(=O)O)cc1
InChIInChI=1S/2C13H18O2/c1-9(2)8-11-4-6-12(7-5-11)10(3)13(14)15;1-10(2)9-13(3,12(14)15)11-7-5-4-6-8-11/h4-7,9-10H,8H2,1-3H3,(H,14,15);4-8,10H,9H2,1-3H3,(H,14,15)
InChIKeyMVMBVLFXZHWRPF-UHFFFAOYSA-N
MW412.57 g/mol
LogP6.15
Rot. Bonds8

About 2,4-dimethyl-2-phenylpentanoic acid;2-[4-(2-methylpropyl)phenyl]propanoic acid

2,4-dimethyl-2-phenylpentanoic acid;2-[4-(2-methylpropyl)phenyl]propanoic acid (PubChem CID 172770094) has the molecular formula C26H36O4 and a molecular weight of 412.57 g/mol. Its IUPAC name is 2,4-dimethyl-2-phenylpentanoic acid;2-[4-(2-methylpropyl)phenyl]propanoic acid.

Molecular Properties

Compound Name2,4-dimethyl-2-phenylpentanoic acid;2-[4-(2-methylpropyl)phenyl]propanoic acid
PubChem CID172770094
Molecular FormulaC26H36O4
Molecular Weight412.57 g/mol
Exact Mass412.26
IUPAC Name2,4-dimethyl-2-phenylpentanoic acid;2-[4-(2-methylpropyl)phenyl]propanoic acid
SMILESCC(C)CC(C)(C(=O)O)c1ccccc1.CC(C)Cc1ccc(C(C)C(=O)O)cc1
InChIInChI=1S/2C13H18O2/c1-9(2)8-11-4-6-12(7-5-11)10(3)13(14)15;1-10(2)9-13(3,12(14)15)11-7-5-4-6-8-11/h4-7,9-10H,8H2,1-3H3,(H,14,15);4-8,10H,9H2,1-3H3,(H,14,15)
InChIKeyMVMBVLFXZHWRPF-UHFFFAOYSA-N
XLogP6.15
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.57
LogP ≤ 56.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2,4-dimethyl-2-phenylpentanoic acid;2-[4-(2-methylpropyl)phenyl]propanoic acid?
The IUPAC name of 2,4-dimethyl-2-phenylpentanoic acid;2-[4-(2-methylpropyl)phenyl]propanoic acid (CID 172770094) is 2,4-dimethyl-2-phenylpentanoic acid;2-[4-(2-methylpropyl)phenyl]propanoic acid.
What is the SMILES notation for 2,4-dimethyl-2-phenylpentanoic acid;2-[4-(2-methylpropyl)phenyl]propanoic acid?
The canonical SMILES for 2,4-dimethyl-2-phenylpentanoic acid;2-[4-(2-methylpropyl)phenyl]propanoic acid is CC(C)CC(C)(C(=O)O)c1ccccc1.CC(C)Cc1ccc(C(C)C(=O)O)cc1.
What is the InChIKey of 2,4-dimethyl-2-phenylpentanoic acid;2-[4-(2-methylpropyl)phenyl]propanoic acid?
The InChIKey is MVMBVLFXZHWRPF-UHFFFAOYSA-N. The full InChI is InChI=1S/2C13H18O2/c1-9(2)8-11-4-6-12(7-5-11)10(3)13(14)15;1-10(2)9-13(3,12(14)15)11-7-5-4-6-8-11/h4-7,9-10H,8H2,1-3H3,(H,14,15);4-8,10H,9H2,1-3H3,(H,14,15).
What are the key properties of 2,4-dimethyl-2-phenylpentanoic acid;2-[4-(2-methylpropyl)phenyl]propanoic acid?
2,4-dimethyl-2-phenylpentanoic acid;2-[4-(2-methylpropyl)phenyl]propanoic acid has a molecular weight of 412.57 g/mol, XLogP of 6.15, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dimethyl-2-phenylpentanoic acid;2-[4-(2-methylpropyl)phenyl]propanoic acid is sourced from PubChem (CID 172770094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).