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

C12H19NO4 — CID 129054066

IUPACmethyl 6-[methyl-[(Z)-4-oxobut-2-enoyl]amino]hexanoate
SMILESCOC(=O)CCCCCN(C)C(=O)/C=C\C=O
InChIInChI=1S/C12H19NO4/c1-13(11(15)7-6-10-14)9-5-3-4-8-12(16)17-2/h6-7,10H,3-5,8-9H2,1-2H3/b7-6-
InChIKeyRCUFIHHKTJGZSZ-SREVYHEPSA-N
MW241.29 g/mol
LogP0.93
Rot. Bonds8

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

methyl 6-[methyl-[(Z)-4-oxobut-2-enoyl]amino]hexanoate (PubChem CID 129054066) has the molecular formula C12H19NO4 and a molecular weight of 241.29 g/mol. Its IUPAC name is methyl 6-[methyl-[(Z)-4-oxobut-2-enoyl]amino]hexanoate.

Molecular Properties

Compound Namemethyl 6-[methyl-[(Z)-4-oxobut-2-enoyl]amino]hexanoate
PubChem CID129054066
Molecular FormulaC12H19NO4
Molecular Weight241.29 g/mol
Exact Mass241.13
IUPAC Namemethyl 6-[methyl-[(Z)-4-oxobut-2-enoyl]amino]hexanoate
SMILESCOC(=O)CCCCCN(C)C(=O)/C=C\C=O
InChIInChI=1S/C12H19NO4/c1-13(11(15)7-6-10-14)9-5-3-4-8-12(16)17-2/h6-7,10H,3-5,8-9H2,1-2H3/b7-6-
InChIKeyRCUFIHHKTJGZSZ-SREVYHEPSA-N
XLogP0.93
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.29
LogP ≤ 50.93
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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Frequently Asked Questions

What is the IUPAC name of methyl 6-[methyl-[(Z)-4-oxobut-2-enoyl]amino]hexanoate?
The IUPAC name of methyl 6-[methyl-[(Z)-4-oxobut-2-enoyl]amino]hexanoate (CID 129054066) is methyl 6-[methyl-[(Z)-4-oxobut-2-enoyl]amino]hexanoate.
What is the SMILES notation for methyl 6-[methyl-[(Z)-4-oxobut-2-enoyl]amino]hexanoate?
The canonical SMILES for methyl 6-[methyl-[(Z)-4-oxobut-2-enoyl]amino]hexanoate is COC(=O)CCCCCN(C)C(=O)/C=C\C=O.
What is the InChIKey of methyl 6-[methyl-[(Z)-4-oxobut-2-enoyl]amino]hexanoate?
The InChIKey is RCUFIHHKTJGZSZ-SREVYHEPSA-N. The full InChI is InChI=1S/C12H19NO4/c1-13(11(15)7-6-10-14)9-5-3-4-8-12(16)17-2/h6-7,10H,3-5,8-9H2,1-2H3/b7-6-.
What are the key properties of methyl 6-[methyl-[(Z)-4-oxobut-2-enoyl]amino]hexanoate?
methyl 6-[methyl-[(Z)-4-oxobut-2-enoyl]amino]hexanoate has a molecular weight of 241.29 g/mol, XLogP of 0.93, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[methyl-[(Z)-4-oxobut-2-enoyl]amino]hexanoate is sourced from PubChem (CID 129054066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).