5-(dimethylamino)-2-methylidenepentanoic acid;4-methylbenzenesulfonic acid

C15H23NO5S — CID 88695238

IUPAC5-(dimethylamino)-2-methylidenepentanoic acid;4-methylbenzenesulfonic acid
SMILESC=C(CCCN(C)C)C(=O)O.Cc1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C8H15NO2.C7H8O3S/c1-7(8(10)11)5-4-6-9(2)3;1-6-2-4-7(5-3-6)11(8,9)10/h1,4-6H2,2-3H3,(H,10,11);2-5H,1H3,(H,8,9,10)
InChIKeyNDMSMFDPYOWOJY-UHFFFAOYSA-N
MW329.42 g/mol
LogP2.21
Rot. Bonds6

About 5-(dimethylamino)-2-methylidenepentanoic acid;4-methylbenzenesulfonic acid

5-(dimethylamino)-2-methylidenepentanoic acid;4-methylbenzenesulfonic acid (PubChem CID 88695238) has the molecular formula C15H23NO5S and a molecular weight of 329.42 g/mol. Its IUPAC name is 5-(dimethylamino)-2-methylidenepentanoic acid;4-methylbenzenesulfonic acid.

Molecular Properties

Compound Name5-(dimethylamino)-2-methylidenepentanoic acid;4-methylbenzenesulfonic acid
PubChem CID88695238
Molecular FormulaC15H23NO5S
Molecular Weight329.42 g/mol
Exact Mass329.13
IUPAC Name5-(dimethylamino)-2-methylidenepentanoic acid;4-methylbenzenesulfonic acid
SMILESC=C(CCCN(C)C)C(=O)O.Cc1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C8H15NO2.C7H8O3S/c1-7(8(10)11)5-4-6-9(2)3;1-6-2-4-7(5-3-6)11(8,9)10/h1,4-6H2,2-3H3,(H,10,11);2-5H,1H3,(H,8,9,10)
InChIKeyNDMSMFDPYOWOJY-UHFFFAOYSA-N
XLogP2.21
TPSA94.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.42
LogP ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(dimethylamino)-2-methylidenepentanoic acid;4-methylbenzenesulfonic acid?
The IUPAC name of 5-(dimethylamino)-2-methylidenepentanoic acid;4-methylbenzenesulfonic acid (CID 88695238) is 5-(dimethylamino)-2-methylidenepentanoic acid;4-methylbenzenesulfonic acid.
What is the SMILES notation for 5-(dimethylamino)-2-methylidenepentanoic acid;4-methylbenzenesulfonic acid?
The canonical SMILES for 5-(dimethylamino)-2-methylidenepentanoic acid;4-methylbenzenesulfonic acid is C=C(CCCN(C)C)C(=O)O.Cc1ccc(S(=O)(=O)O)cc1.
What is the InChIKey of 5-(dimethylamino)-2-methylidenepentanoic acid;4-methylbenzenesulfonic acid?
The InChIKey is NDMSMFDPYOWOJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15NO2.C7H8O3S/c1-7(8(10)11)5-4-6-9(2)3;1-6-2-4-7(5-3-6)11(8,9)10/h1,4-6H2,2-3H3,(H,10,11);2-5H,1H3,(H,8,9,10).
What are the key properties of 5-(dimethylamino)-2-methylidenepentanoic acid;4-methylbenzenesulfonic acid?
5-(dimethylamino)-2-methylidenepentanoic acid;4-methylbenzenesulfonic acid has a molecular weight of 329.42 g/mol, XLogP of 2.21, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(dimethylamino)-2-methylidenepentanoic acid;4-methylbenzenesulfonic acid is sourced from PubChem (CID 88695238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).