4-[[(E)-4,4-dimethylpent-2-enoyl]-methylamino]butanoic acid

C12H21NO3 — CID 115729886

IUPAC4-[[(E)-4,4-dimethylpent-2-enoyl]-methylamino]butanoic acid
SMILESCN(CCCC(=O)O)C(=O)/C=C/C(C)(C)C
InChIInChI=1S/C12H21NO3/c1-12(2,3)8-7-10(14)13(4)9-5-6-11(15)16/h7-8H,5-6,9H2,1-4H3,(H,15,16)/b8-7+
InChIKeyRKHJCDOUIIHWRD-BQYQJAHWSA-N
MW227.30 g/mol
LogP1.91
Rot. Bonds5

About 4-[[(E)-4,4-dimethylpent-2-enoyl]-methylamino]butanoic acid

4-[[(E)-4,4-dimethylpent-2-enoyl]-methylamino]butanoic acid (PubChem CID 115729886) has the molecular formula C12H21NO3 and a molecular weight of 227.30 g/mol. Its IUPAC name is 4-[[(E)-4,4-dimethylpent-2-enoyl]-methylamino]butanoic acid.

Molecular Properties

Compound Name4-[[(E)-4,4-dimethylpent-2-enoyl]-methylamino]butanoic acid
PubChem CID115729886
Molecular FormulaC12H21NO3
Molecular Weight227.30 g/mol
Exact Mass227.15
IUPAC Name4-[[(E)-4,4-dimethylpent-2-enoyl]-methylamino]butanoic acid
SMILESCN(CCCC(=O)O)C(=O)/C=C/C(C)(C)C
InChIInChI=1S/C12H21NO3/c1-12(2,3)8-7-10(14)13(4)9-5-6-11(15)16/h7-8H,5-6,9H2,1-4H3,(H,15,16)/b8-7+
InChIKeyRKHJCDOUIIHWRD-BQYQJAHWSA-N
XLogP1.91
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.30
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[(E)-4-methylpent-2-enoyl]piperidine-4-carboxylic acid
CID 59745588
1-[(4E,7E,10E,13E,16E,19E)-docosa-4,7,10,13,16,19-hexaenoyl]-3,6-dihydro-2H-pyridine-4-carboxylic acid
CID 66691320
1-docosa-4,7,10,13,16,19-hexaenoyl-3,6-dihydro-2H-pyridine-4-carboxylic acid
CID 66691321
1-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]-3,6-dihydro-2H-pyridine-4-carboxylic acid
CID 68028336
1-Acetyl-1,2,3,6-tetrahydropyridine-4-carboxylic acid
CID 70610097
potassium;3-carboxypropyl-[(2E,4E)-4-methylhexa-2,4-dienoyl]azanide;prop-1-ene
CID 144920830
4-(5-Methyl-2-oxo-1-pyridinyl)butanoic acid
CID 39103288
4-[Methyl(3-methylbut-2-enoyl)amino]butanoic acid
CID 43151786
4-[methyl-[(E)-2-methylpent-2-enoyl]amino]butanoic acid
CID 43151827
4-[[(E)-but-2-enoyl]-methylamino]butanoic acid
CID 43151833
4-[[(2E,4E)-hexa-2,4-dienoyl]-methylamino]butanoic acid
CID 43151838
4-[[(E)-2-methylpent-2-enoyl]-propan-2-ylamino]butanoic acid
CID 60825844

Frequently Asked Questions

What is the IUPAC name of 4-[[(E)-4,4-dimethylpent-2-enoyl]-methylamino]butanoic acid?
The IUPAC name of 4-[[(E)-4,4-dimethylpent-2-enoyl]-methylamino]butanoic acid (CID 115729886) is 4-[[(E)-4,4-dimethylpent-2-enoyl]-methylamino]butanoic acid.
What is the SMILES notation for 4-[[(E)-4,4-dimethylpent-2-enoyl]-methylamino]butanoic acid?
The canonical SMILES for 4-[[(E)-4,4-dimethylpent-2-enoyl]-methylamino]butanoic acid is CN(CCCC(=O)O)C(=O)/C=C/C(C)(C)C.
What is the InChIKey of 4-[[(E)-4,4-dimethylpent-2-enoyl]-methylamino]butanoic acid?
The InChIKey is RKHJCDOUIIHWRD-BQYQJAHWSA-N. The full InChI is InChI=1S/C12H21NO3/c1-12(2,3)8-7-10(14)13(4)9-5-6-11(15)16/h7-8H,5-6,9H2,1-4H3,(H,15,16)/b8-7+.
What are the key properties of 4-[[(E)-4,4-dimethylpent-2-enoyl]-methylamino]butanoic acid?
4-[[(E)-4,4-dimethylpent-2-enoyl]-methylamino]butanoic acid has a molecular weight of 227.30 g/mol, XLogP of 1.91, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(E)-4,4-dimethylpent-2-enoyl]-methylamino]butanoic acid is sourced from PubChem (CID 115729886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).