3-tert-butylphthalic acid;N,N-dimethylformamide

C15H21NO5 — CID 160806964

IUPAC3-tert-butylphthalic acid;N,N-dimethylformamide
SMILESCC(C)(C)c1cccc(C(=O)O)c1C(=O)O.CN(C)C=O
InChIInChI=1S/C12H14O4.C3H7NO/c1-12(2,3)8-6-4-5-7(10(13)14)9(8)11(15)16;1-4(2)3-5/h4-6H,1-3H3,(H,13,14)(H,15,16);3H,1-2H3
InChIKeySDUXEUZKXDIQCN-UHFFFAOYSA-N
MW295.34 g/mol
LogP2.08
Rot. Bonds3

About 3-tert-butylphthalic acid;N,N-dimethylformamide

3-tert-butylphthalic acid;N,N-dimethylformamide (PubChem CID 160806964) has the molecular formula C15H21NO5 and a molecular weight of 295.34 g/mol. Its IUPAC name is 3-tert-butylphthalic acid;N,N-dimethylformamide.

Molecular Properties

Compound Name3-tert-butylphthalic acid;N,N-dimethylformamide
PubChem CID160806964
Molecular FormulaC15H21NO5
Molecular Weight295.34 g/mol
Exact Mass295.14
IUPAC Name3-tert-butylphthalic acid;N,N-dimethylformamide
SMILESCC(C)(C)c1cccc(C(=O)O)c1C(=O)O.CN(C)C=O
InChIInChI=1S/C12H14O4.C3H7NO/c1-12(2,3)8-6-4-5-7(10(13)14)9(8)11(15)16;1-4(2)3-5/h4-6H,1-3H3,(H,13,14)(H,15,16);3H,1-2H3
InChIKeySDUXEUZKXDIQCN-UHFFFAOYSA-N
XLogP2.08
TPSA94.91 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.34
LogP ≤ 52.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-tert-butylphthalic acid;N,N-dimethylformamide?
The IUPAC name of 3-tert-butylphthalic acid;N,N-dimethylformamide (CID 160806964) is 3-tert-butylphthalic acid;N,N-dimethylformamide.
What is the SMILES notation for 3-tert-butylphthalic acid;N,N-dimethylformamide?
The canonical SMILES for 3-tert-butylphthalic acid;N,N-dimethylformamide is CC(C)(C)c1cccc(C(=O)O)c1C(=O)O.CN(C)C=O.
What is the InChIKey of 3-tert-butylphthalic acid;N,N-dimethylformamide?
The InChIKey is SDUXEUZKXDIQCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O4.C3H7NO/c1-12(2,3)8-6-4-5-7(10(13)14)9(8)11(15)16;1-4(2)3-5/h4-6H,1-3H3,(H,13,14)(H,15,16);3H,1-2H3.
What are the key properties of 3-tert-butylphthalic acid;N,N-dimethylformamide?
3-tert-butylphthalic acid;N,N-dimethylformamide has a molecular weight of 295.34 g/mol, XLogP of 2.08, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butylphthalic acid;N,N-dimethylformamide is sourced from PubChem (CID 160806964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).