methyl (E)-5-(butylamino)-4,5-dioxopent-2-enoate

C10H15NO4 — CID 166744060

IUPACmethyl (E)-5-(butylamino)-4,5-dioxopent-2-enoate
SMILESCCCCNC(=O)C(=O)/C=C/C(=O)OC
InChIInChI=1S/C10H15NO4/c1-3-4-7-11-10(14)8(12)5-6-9(13)15-2/h5-6H,3-4,7H2,1-2H3,(H,11,14)/b6-5+
InChIKeyFZMLBTHWTJRTPN-AATRIKPKSA-N
MW213.23 g/mol
LogP0.20
Rot. Bonds6

About methyl (E)-5-(butylamino)-4,5-dioxopent-2-enoate

methyl (E)-5-(butylamino)-4,5-dioxopent-2-enoate (PubChem CID 166744060) has the molecular formula C10H15NO4 and a molecular weight of 213.23 g/mol. Its IUPAC name is methyl (E)-5-(butylamino)-4,5-dioxopent-2-enoate.

Molecular Properties

Compound Namemethyl (E)-5-(butylamino)-4,5-dioxopent-2-enoate
PubChem CID166744060
Molecular FormulaC10H15NO4
Molecular Weight213.23 g/mol
Exact Mass213.10
IUPAC Namemethyl (E)-5-(butylamino)-4,5-dioxopent-2-enoate
SMILESCCCCNC(=O)C(=O)/C=C/C(=O)OC
InChIInChI=1S/C10H15NO4/c1-3-4-7-11-10(14)8(12)5-6-9(13)15-2/h5-6H,3-4,7H2,1-2H3,(H,11,14)/b6-5+
InChIKeyFZMLBTHWTJRTPN-AATRIKPKSA-N
XLogP0.20
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.23
LogP ≤ 50.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-O-[2-(butylamino)-2-oxoethyl] 1-O-methyl but-2-enedioate
CID 72529789
methyl (Z)-4-(hexylamino)-4-oxobut-2-enoate
CID 6442503
(Z)-N-butyl-3-iodo-2-methylprop-2-enamide
CID 125477558
methyl (E)-hept-2-enoate
CID 5368087
methyl (E)-4-[3-[diethoxy(methyl)silyl]propylamino]-4-oxobut-2-enoate
CID 59083277
CID 160615105
CID 160615105
methyl 3-iodohept-2-enoate
CID 71346581
4-O-butylsilyl 1-O-methyl (E)-but-2-enedioate
CID 173066983
N,N'-diheptyloxamide
CID 3417538
butylcarbamoylazanium
CID 143909883
(E)-N-butyl-2-methyldec-2-enamide
CID 140554032
1-chloropentane;(E)-4-methoxy-4-oxobut-2-enoic acid
CID 174296166

Frequently Asked Questions

What is the IUPAC name of methyl (E)-5-(butylamino)-4,5-dioxopent-2-enoate?
The IUPAC name of methyl (E)-5-(butylamino)-4,5-dioxopent-2-enoate (CID 166744060) is methyl (E)-5-(butylamino)-4,5-dioxopent-2-enoate.
What is the SMILES notation for methyl (E)-5-(butylamino)-4,5-dioxopent-2-enoate?
The canonical SMILES for methyl (E)-5-(butylamino)-4,5-dioxopent-2-enoate is CCCCNC(=O)C(=O)/C=C/C(=O)OC.
What is the InChIKey of methyl (E)-5-(butylamino)-4,5-dioxopent-2-enoate?
The InChIKey is FZMLBTHWTJRTPN-AATRIKPKSA-N. The full InChI is InChI=1S/C10H15NO4/c1-3-4-7-11-10(14)8(12)5-6-9(13)15-2/h5-6H,3-4,7H2,1-2H3,(H,11,14)/b6-5+.
What are the key properties of methyl (E)-5-(butylamino)-4,5-dioxopent-2-enoate?
methyl (E)-5-(butylamino)-4,5-dioxopent-2-enoate has a molecular weight of 213.23 g/mol, XLogP of 0.20, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-5-(butylamino)-4,5-dioxopent-2-enoate is sourced from PubChem (CID 166744060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).