4-[4-(dimethylamino)butylcarbamoyl]pent-4-enoic acid

C12H22N2O3 — CID 122613128

IUPAC4-[4-(dimethylamino)butylcarbamoyl]pent-4-enoic acid
SMILESC=C(CCC(=O)O)C(=O)NCCCCN(C)C
InChIInChI=1S/C12H22N2O3/c1-10(6-7-11(15)16)12(17)13-8-4-5-9-14(2)3/h1,4-9H2,2-3H3,(H,13,17)(H,15,16)
InChIKeyJGVVIKPYEAVNHT-UHFFFAOYSA-N
MW242.32 g/mol
LogP0.87
Rot. Bonds9

About 4-[4-(dimethylamino)butylcarbamoyl]pent-4-enoic acid

4-[4-(dimethylamino)butylcarbamoyl]pent-4-enoic acid (PubChem CID 122613128) has the molecular formula C12H22N2O3 and a molecular weight of 242.32 g/mol. Its IUPAC name is 4-[4-(dimethylamino)butylcarbamoyl]pent-4-enoic acid.

Molecular Properties

Compound Name4-[4-(dimethylamino)butylcarbamoyl]pent-4-enoic acid
PubChem CID122613128
Molecular FormulaC12H22N2O3
Molecular Weight242.32 g/mol
Exact Mass242.16
IUPAC Name4-[4-(dimethylamino)butylcarbamoyl]pent-4-enoic acid
SMILESC=C(CCC(=O)O)C(=O)NCCCCN(C)C
InChIInChI=1S/C12H22N2O3/c1-10(6-7-11(15)16)12(17)13-8-4-5-9-14(2)3/h1,4-9H2,2-3H3,(H,13,17)(H,15,16)
InChIKeyJGVVIKPYEAVNHT-UHFFFAOYSA-N
XLogP0.87
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.32
LogP ≤ 50.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(dimethylamino)butylcarbamoyl]pent-4-enoic acid?
The IUPAC name of 4-[4-(dimethylamino)butylcarbamoyl]pent-4-enoic acid (CID 122613128) is 4-[4-(dimethylamino)butylcarbamoyl]pent-4-enoic acid.
What is the SMILES notation for 4-[4-(dimethylamino)butylcarbamoyl]pent-4-enoic acid?
The canonical SMILES for 4-[4-(dimethylamino)butylcarbamoyl]pent-4-enoic acid is C=C(CCC(=O)O)C(=O)NCCCCN(C)C.
What is the InChIKey of 4-[4-(dimethylamino)butylcarbamoyl]pent-4-enoic acid?
The InChIKey is JGVVIKPYEAVNHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O3/c1-10(6-7-11(15)16)12(17)13-8-4-5-9-14(2)3/h1,4-9H2,2-3H3,(H,13,17)(H,15,16).
What are the key properties of 4-[4-(dimethylamino)butylcarbamoyl]pent-4-enoic acid?
4-[4-(dimethylamino)butylcarbamoyl]pent-4-enoic acid has a molecular weight of 242.32 g/mol, XLogP of 0.87, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(dimethylamino)butylcarbamoyl]pent-4-enoic acid is sourced from PubChem (CID 122613128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).