sodium (E)-4-(butylamino)-2-methyl-4-oxobut-2-enoate

C9H14NNaO3 — CID 134104316

IUPACsodium (E)-4-(butylamino)-2-methyl-4-oxobut-2-enoate
SMILESCCCCNC(=O)/C=C(\C)C(=O)[O-].[Na+]
InChIInChI=1S/C9H15NO3.Na/c1-3-4-5-10-8(11)6-7(2)9(12)13;/h6H,3-5H2,1-2H3,(H,10,11)(H,12,13);/q;+1/p-1/b7-6+;
InChIKeyLLDIHJMXRIHZAM-UHDJGPCESA-M
MW207.20 g/mol
LogP-3.40
Rot. Bonds5

About sodium (E)-4-(butylamino)-2-methyl-4-oxobut-2-enoate

sodium (E)-4-(butylamino)-2-methyl-4-oxobut-2-enoate (PubChem CID 134104316) has the molecular formula C9H14NNaO3 and a molecular weight of 207.20 g/mol. Its IUPAC name is sodium (E)-4-(butylamino)-2-methyl-4-oxobut-2-enoate.

Molecular Properties

Compound Namesodium (E)-4-(butylamino)-2-methyl-4-oxobut-2-enoate
PubChem CID134104316
Molecular FormulaC9H14NNaO3
Molecular Weight207.20 g/mol
Exact Mass207.09
IUPAC Namesodium (E)-4-(butylamino)-2-methyl-4-oxobut-2-enoate
SMILESCCCCNC(=O)/C=C(\C)C(=O)[O-].[Na+]
InChIInChI=1S/C9H15NO3.Na/c1-3-4-5-10-8(11)6-7(2)9(12)13;/h6H,3-5H2,1-2H3,(H,10,11)(H,12,13);/q;+1/p-1/b7-6+;
InChIKeyLLDIHJMXRIHZAM-UHDJGPCESA-M
XLogP-3.40
TPSA69.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.20
LogP ≤ 5-3.40
H-Bond Donors ≤ 51
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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Related Compounds

(E)-N-hexyl-3-hydroxybut-2-enamide
CID 144650369
5-(butylamino)-5-oxopentanoate
CID 7324530
N-butyl-3,3-dicyclopropylprop-2-enamide
CID 71890780
N-butylprop-2-enamide;hydrofluoride
CID 174533496
bis(butyltin(3+));tris(2-methylbut-2-enedioate)
CID 173396016
N-butyl-3-oxobutanamide
CID 5161533
(Z)-N-butyl-3-iodo-2-methylprop-2-enamide
CID 125477558
(Z)-4-(butylamino)-4-oxobut-2-enoate;butylazanium
CID 155723677
(E)-N-butyl-4-hydroxypent-2-enamide
CID 15354770
sodium N-dodecylcarbamate
CID 141389395
(E)-2-methyl-3-tributylsilylprop-2-enoate
CID 57434327
N-butyl-12-oxotridecanamide
CID 158110868

Frequently Asked Questions

What is the IUPAC name of sodium (E)-4-(butylamino)-2-methyl-4-oxobut-2-enoate?
The IUPAC name of sodium (E)-4-(butylamino)-2-methyl-4-oxobut-2-enoate (CID 134104316) is sodium (E)-4-(butylamino)-2-methyl-4-oxobut-2-enoate.
What is the SMILES notation for sodium (E)-4-(butylamino)-2-methyl-4-oxobut-2-enoate?
The canonical SMILES for sodium (E)-4-(butylamino)-2-methyl-4-oxobut-2-enoate is CCCCNC(=O)/C=C(\C)C(=O)[O-].[Na+].
What is the InChIKey of sodium (E)-4-(butylamino)-2-methyl-4-oxobut-2-enoate?
The InChIKey is LLDIHJMXRIHZAM-UHDJGPCESA-M. The full InChI is InChI=1S/C9H15NO3.Na/c1-3-4-5-10-8(11)6-7(2)9(12)13;/h6H,3-5H2,1-2H3,(H,10,11)(H,12,13);/q;+1/p-1/b7-6+;.
What are the key properties of sodium (E)-4-(butylamino)-2-methyl-4-oxobut-2-enoate?
sodium (E)-4-(butylamino)-2-methyl-4-oxobut-2-enoate has a molecular weight of 207.20 g/mol, XLogP of -3.40, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium (E)-4-(butylamino)-2-methyl-4-oxobut-2-enoate is sourced from PubChem (CID 134104316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).