2-methyl-N-(3-methyl-2-propan-2-ylbut-2-enyl)propanamide;2-methylpropanoic acid;2-methylpropanoyl chloride;3-methyl-2-propan-2-ylbut-2-en-1-amine

C28H55ClN2O4 — CID 158990437

IUPAC2-methyl-N-(3-methyl-2-propan-2-ylbut-2-enyl)propanamide;2-methylpropanoic acid;2-methylpropanoyl chloride;3-methyl-2-propan-2-ylbut-2-en-1-amine
SMILESCC(C)=C(CN)C(C)C.CC(C)=C(CNC(=O)C(C)C)C(C)C.CC(C)C(=O)Cl.CC(C)C(=O)O
InChIInChI=1S/C12H23NO.C8H17N.C4H7ClO.C4H8O2/c1-8(2)11(9(3)4)7-13-12(14)10(5)6;1-6(2)8(5-9)7(3)4;2*1-3(2)4(5)6/h8,10H,7H2,1-6H3,(H,13,14);6H,5,9H2,1-4H3;3H,1-2H3;3H,1-2H3,(H,5,6)
InChIKeyJQCBYZLSHDAYMD-UHFFFAOYSA-N
MW519.21 g/mol
LogP6.82
Rot. Bonds8

About 2-methyl-N-(3-methyl-2-propan-2-ylbut-2-enyl)propanamide;2-methylpropanoic acid;2-methylpropanoyl chloride;3-methyl-2-propan-2-ylbut-2-en-1-amine

2-methyl-N-(3-methyl-2-propan-2-ylbut-2-enyl)propanamide;2-methylpropanoic acid;2-methylpropanoyl chloride;3-methyl-2-propan-2-ylbut-2-en-1-amine (PubChem CID 158990437) has the molecular formula C28H55ClN2O4 and a molecular weight of 519.21 g/mol. Its IUPAC name is 2-methyl-N-(3-methyl-2-propan-2-ylbut-2-enyl)propanamide;2-methylpropanoic acid;2-methylpropanoyl chloride;3-methyl-2-propan-2-ylbut-2-en-1-amine.

Molecular Properties

Compound Name2-methyl-N-(3-methyl-2-propan-2-ylbut-2-enyl)propanamide;2-methylpropanoic acid;2-methylpropanoyl chloride;3-methyl-2-propan-2-ylbut-2-en-1-amine
PubChem CID158990437
Molecular FormulaC28H55ClN2O4
Molecular Weight519.21 g/mol
Exact Mass518.39
IUPAC Name2-methyl-N-(3-methyl-2-propan-2-ylbut-2-enyl)propanamide;2-methylpropanoic acid;2-methylpropanoyl chloride;3-methyl-2-propan-2-ylbut-2-en-1-amine
SMILESCC(C)=C(CN)C(C)C.CC(C)=C(CNC(=O)C(C)C)C(C)C.CC(C)C(=O)Cl.CC(C)C(=O)O
InChIInChI=1S/C12H23NO.C8H17N.C4H7ClO.C4H8O2/c1-8(2)11(9(3)4)7-13-12(14)10(5)6;1-6(2)8(5-9)7(3)4;2*1-3(2)4(5)6/h8,10H,7H2,1-6H3,(H,13,14);6H,5,9H2,1-4H3;3H,1-2H3;3H,1-2H3,(H,5,6)
InChIKeyJQCBYZLSHDAYMD-UHFFFAOYSA-N
XLogP6.82
TPSA109.49 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.21
LogP ≤ 56.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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CID 88582106
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2-[2-(2-methylpropanoylamino)ethylamino]propanoic acid
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(E)-3,4-dimethyl-5-(2-methylpropanoylamino)-N-propan-2-ylpent-3-enamide
CID 15427851
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CID 21426939
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CID 61247750

Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-(3-methyl-2-propan-2-ylbut-2-enyl)propanamide;2-methylpropanoic acid;2-methylpropanoyl chloride;3-methyl-2-propan-2-ylbut-2-en-1-amine?
The IUPAC name of 2-methyl-N-(3-methyl-2-propan-2-ylbut-2-enyl)propanamide;2-methylpropanoic acid;2-methylpropanoyl chloride;3-methyl-2-propan-2-ylbut-2-en-1-amine (CID 158990437) is 2-methyl-N-(3-methyl-2-propan-2-ylbut-2-enyl)propanamide;2-methylpropanoic acid;2-methylpropanoyl chloride;3-methyl-2-propan-2-ylbut-2-en-1-amine.
What is the SMILES notation for 2-methyl-N-(3-methyl-2-propan-2-ylbut-2-enyl)propanamide;2-methylpropanoic acid;2-methylpropanoyl chloride;3-methyl-2-propan-2-ylbut-2-en-1-amine?
The canonical SMILES for 2-methyl-N-(3-methyl-2-propan-2-ylbut-2-enyl)propanamide;2-methylpropanoic acid;2-methylpropanoyl chloride;3-methyl-2-propan-2-ylbut-2-en-1-amine is CC(C)=C(CN)C(C)C.CC(C)=C(CNC(=O)C(C)C)C(C)C.CC(C)C(=O)Cl.CC(C)C(=O)O.
What is the InChIKey of 2-methyl-N-(3-methyl-2-propan-2-ylbut-2-enyl)propanamide;2-methylpropanoic acid;2-methylpropanoyl chloride;3-methyl-2-propan-2-ylbut-2-en-1-amine?
The InChIKey is JQCBYZLSHDAYMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO.C8H17N.C4H7ClO.C4H8O2/c1-8(2)11(9(3)4)7-13-12(14)10(5)6;1-6(2)8(5-9)7(3)4;2*1-3(2)4(5)6/h8,10H,7H2,1-6H3,(H,13,14);6H,5,9H2,1-4H3;3H,1-2H3;3H,1-2H3,(H,5,6).
What are the key properties of 2-methyl-N-(3-methyl-2-propan-2-ylbut-2-enyl)propanamide;2-methylpropanoic acid;2-methylpropanoyl chloride;3-methyl-2-propan-2-ylbut-2-en-1-amine?
2-methyl-N-(3-methyl-2-propan-2-ylbut-2-enyl)propanamide;2-methylpropanoic acid;2-methylpropanoyl chloride;3-methyl-2-propan-2-ylbut-2-en-1-amine has a molecular weight of 519.21 g/mol, XLogP of 6.82, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-(3-methyl-2-propan-2-ylbut-2-enyl)propanamide;2-methylpropanoic acid;2-methylpropanoyl chloride;3-methyl-2-propan-2-ylbut-2-en-1-amine is sourced from PubChem (CID 158990437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).