4-(dimethylamino)-2-(3-methylbutyl)benzoic acid;1,7,7-trimethylbicyclo[2.2.1]heptane-2,3-dione

C24H35NO4 — CID 67897889

IUPAC4-(dimethylamino)-2-(3-methylbutyl)benzoic acid;1,7,7-trimethylbicyclo[2.2.1]heptane-2,3-dione
SMILESCC(C)CCc1cc(N(C)C)ccc1C(=O)O.CC12CCC(C(=O)C1=O)C2(C)C
InChIInChI=1S/C14H21NO2.C10H14O2/c1-10(2)5-6-11-9-12(15(3)4)7-8-13(11)14(16)17;1-9(2)6-4-5-10(9,3)8(12)7(6)11/h7-10H,5-6H2,1-4H3,(H,16,17);6H,4-5H2,1-3H3
InChIKeyGLZMPJCUQYQRNC-UHFFFAOYSA-N
MW401.55 g/mol
LogP4.62
Rot. Bonds5

About 4-(dimethylamino)-2-(3-methylbutyl)benzoic acid;1,7,7-trimethylbicyclo[2.2.1]heptane-2,3-dione

4-(dimethylamino)-2-(3-methylbutyl)benzoic acid;1,7,7-trimethylbicyclo[2.2.1]heptane-2,3-dione (PubChem CID 67897889) has the molecular formula C24H35NO4 and a molecular weight of 401.55 g/mol. Its IUPAC name is 4-(dimethylamino)-2-(3-methylbutyl)benzoic acid;1,7,7-trimethylbicyclo[2.2.1]heptane-2,3-dione.

Molecular Properties

Compound Name4-(dimethylamino)-2-(3-methylbutyl)benzoic acid;1,7,7-trimethylbicyclo[2.2.1]heptane-2,3-dione
PubChem CID67897889
Molecular FormulaC24H35NO4
Molecular Weight401.55 g/mol
Exact Mass401.26
IUPAC Name4-(dimethylamino)-2-(3-methylbutyl)benzoic acid;1,7,7-trimethylbicyclo[2.2.1]heptane-2,3-dione
SMILESCC(C)CCc1cc(N(C)C)ccc1C(=O)O.CC12CCC(C(=O)C1=O)C2(C)C
InChIInChI=1S/C14H21NO2.C10H14O2/c1-10(2)5-6-11-9-12(15(3)4)7-8-13(11)14(16)17;1-9(2)6-4-5-10(9,3)8(12)7(6)11/h7-10H,5-6H2,1-4H3,(H,16,17);6H,4-5H2,1-3H3
InChIKeyGLZMPJCUQYQRNC-UHFFFAOYSA-N
XLogP4.62
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.55
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(dimethylamino)-2-(3-methylbutyl)benzoic acid;1,7,7-trimethylbicyclo[2.2.1]heptane-2,3-dione?
The IUPAC name of 4-(dimethylamino)-2-(3-methylbutyl)benzoic acid;1,7,7-trimethylbicyclo[2.2.1]heptane-2,3-dione (CID 67897889) is 4-(dimethylamino)-2-(3-methylbutyl)benzoic acid;1,7,7-trimethylbicyclo[2.2.1]heptane-2,3-dione.
What is the SMILES notation for 4-(dimethylamino)-2-(3-methylbutyl)benzoic acid;1,7,7-trimethylbicyclo[2.2.1]heptane-2,3-dione?
The canonical SMILES for 4-(dimethylamino)-2-(3-methylbutyl)benzoic acid;1,7,7-trimethylbicyclo[2.2.1]heptane-2,3-dione is CC(C)CCc1cc(N(C)C)ccc1C(=O)O.CC12CCC(C(=O)C1=O)C2(C)C.
What is the InChIKey of 4-(dimethylamino)-2-(3-methylbutyl)benzoic acid;1,7,7-trimethylbicyclo[2.2.1]heptane-2,3-dione?
The InChIKey is GLZMPJCUQYQRNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO2.C10H14O2/c1-10(2)5-6-11-9-12(15(3)4)7-8-13(11)14(16)17;1-9(2)6-4-5-10(9,3)8(12)7(6)11/h7-10H,5-6H2,1-4H3,(H,16,17);6H,4-5H2,1-3H3.
What are the key properties of 4-(dimethylamino)-2-(3-methylbutyl)benzoic acid;1,7,7-trimethylbicyclo[2.2.1]heptane-2,3-dione?
4-(dimethylamino)-2-(3-methylbutyl)benzoic acid;1,7,7-trimethylbicyclo[2.2.1]heptane-2,3-dione has a molecular weight of 401.55 g/mol, XLogP of 4.62, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(dimethylamino)-2-(3-methylbutyl)benzoic acid;1,7,7-trimethylbicyclo[2.2.1]heptane-2,3-dione is sourced from PubChem (CID 67897889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).