butyl 6-[methyl-[(Z)-4-oxobut-2-enoyl]amino]hexanoate

C15H25NO4 — CID 129207710

IUPACbutyl 6-[methyl-[(Z)-4-oxobut-2-enoyl]amino]hexanoate
SMILESCCCCOC(=O)CCCCCN(C)C(=O)/C=C\C=O
InChIInChI=1S/C15H25NO4/c1-3-4-13-20-15(19)10-6-5-7-11-16(2)14(18)9-8-12-17/h8-9,12H,3-7,10-11,13H2,1-2H3/b9-8-
InChIKeyHQUBJRJAOBEKKQ-HJWRWDBZSA-N
MW283.37 g/mol
LogP2.10
Rot. Bonds11

About butyl 6-[methyl-[(Z)-4-oxobut-2-enoyl]amino]hexanoate

butyl 6-[methyl-[(Z)-4-oxobut-2-enoyl]amino]hexanoate (PubChem CID 129207710) has the molecular formula C15H25NO4 and a molecular weight of 283.37 g/mol. Its IUPAC name is butyl 6-[methyl-[(Z)-4-oxobut-2-enoyl]amino]hexanoate.

Molecular Properties

Compound Namebutyl 6-[methyl-[(Z)-4-oxobut-2-enoyl]amino]hexanoate
PubChem CID129207710
Molecular FormulaC15H25NO4
Molecular Weight283.37 g/mol
Exact Mass283.18
IUPAC Namebutyl 6-[methyl-[(Z)-4-oxobut-2-enoyl]amino]hexanoate
SMILESCCCCOC(=O)CCCCCN(C)C(=O)/C=C\C=O
InChIInChI=1S/C15H25NO4/c1-3-4-13-20-15(19)10-6-5-7-11-16(2)14(18)9-8-12-17/h8-9,12H,3-7,10-11,13H2,1-2H3/b9-8-
InChIKeyHQUBJRJAOBEKKQ-HJWRWDBZSA-N
XLogP2.10
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.37
LogP ≤ 52.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Methyl 6-[(2-ethoxy-2-oxoethyl)-prop-2-enoylamino]hexanoate
CID 59029711
1H-Pyrrole-1-hexanoic acid, 2,5-dihydro-2,5-dioxo-, methyl ester
CID 11195463
N-Maleoyl-6-NH2hexanoic acid,ET ester
CID 23274571
(3-Methyloxetan-3-yl)methyl 6-(2,5-dioxopyrrol-1-yl)hexanoate
CID 23590123
Propan-2-yl 6-(2,5-dioxopyrrol-1-yl)hexanoate
CID 58516551
Prop-2-ynyl 6-(2,5-dioxopyrrol-1-yl)hexanoate
CID 59324353
Propyl 11-(2,5-dioxopyrrol-1-yl)undecanoate
CID 69337168
Pentyl 6-(2,5-dioxopyrrol-1-yl)hexanoate
CID 69337419
3-Methylbutyl 6-(2,5-dioxopyrrol-1-yl)hexanoate
CID 69337426
Butyl 6-(2,5-dioxopyrrol-1-yl)hexanoate
CID 69337666
Butyl 11-(2,5-dioxopyrrol-1-yl)undecanoate
CID 69337670
Propyl 6-(2,5-dioxopyrrol-1-yl)hexanoate
CID 69337673

Frequently Asked Questions

What is the IUPAC name of butyl 6-[methyl-[(Z)-4-oxobut-2-enoyl]amino]hexanoate?
The IUPAC name of butyl 6-[methyl-[(Z)-4-oxobut-2-enoyl]amino]hexanoate (CID 129207710) is butyl 6-[methyl-[(Z)-4-oxobut-2-enoyl]amino]hexanoate.
What is the SMILES notation for butyl 6-[methyl-[(Z)-4-oxobut-2-enoyl]amino]hexanoate?
The canonical SMILES for butyl 6-[methyl-[(Z)-4-oxobut-2-enoyl]amino]hexanoate is CCCCOC(=O)CCCCCN(C)C(=O)/C=C\C=O.
What is the InChIKey of butyl 6-[methyl-[(Z)-4-oxobut-2-enoyl]amino]hexanoate?
The InChIKey is HQUBJRJAOBEKKQ-HJWRWDBZSA-N. The full InChI is InChI=1S/C15H25NO4/c1-3-4-13-20-15(19)10-6-5-7-11-16(2)14(18)9-8-12-17/h8-9,12H,3-7,10-11,13H2,1-2H3/b9-8-.
What are the key properties of butyl 6-[methyl-[(Z)-4-oxobut-2-enoyl]amino]hexanoate?
butyl 6-[methyl-[(Z)-4-oxobut-2-enoyl]amino]hexanoate has a molecular weight of 283.37 g/mol, XLogP of 2.10, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 6-[methyl-[(Z)-4-oxobut-2-enoyl]amino]hexanoate is sourced from PubChem (CID 129207710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).