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

C11H17NO4 — CID 129109200

IUPAC6-[methyl-[(Z)-4-oxobut-2-enoyl]amino]hexanoic acid
SMILESCN(CCCCCC(=O)O)C(=O)/C=C\C=O
InChIInChI=1S/C11H17NO4/c1-12(10(14)6-5-9-13)8-4-2-3-7-11(15)16/h5-6,9H,2-4,7-8H2,1H3,(H,15,16)/b6-5-
InChIKeyVWYHKNIFTAQKOT-WAYWQWQTSA-N
MW227.26 g/mol
LogP0.84
Rot. Bonds8

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

6-[methyl-[(Z)-4-oxobut-2-enoyl]amino]hexanoic acid (PubChem CID 129109200) has the molecular formula C11H17NO4 and a molecular weight of 227.26 g/mol. Its IUPAC name is 6-[methyl-[(Z)-4-oxobut-2-enoyl]amino]hexanoic acid.

Molecular Properties

Compound Name6-[methyl-[(Z)-4-oxobut-2-enoyl]amino]hexanoic acid
PubChem CID129109200
Molecular FormulaC11H17NO4
Molecular Weight227.26 g/mol
Exact Mass227.12
IUPAC Name6-[methyl-[(Z)-4-oxobut-2-enoyl]amino]hexanoic acid
SMILESCN(CCCCCC(=O)O)C(=O)/C=C\C=O
InChIInChI=1S/C11H17NO4/c1-12(10(14)6-5-9-13)8-4-2-3-7-11(15)16/h5-6,9H,2-4,7-8H2,1H3,(H,15,16)/b6-5-
InChIKeyVWYHKNIFTAQKOT-WAYWQWQTSA-N
XLogP0.84
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.26
LogP ≤ 50.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

6-Maleimidohexanoic acid
CID 573683
epsilon-N-citraconylaminocaproate
CID 191265
6-(2,5-Dioxopyrrol-1-yl)hexanoic acid;prop-2-enoic acid
CID 17857430
N-Maleoyl-6-NH2hexanoic acid,ET ester
CID 23274571
6-(2,5-Dioxopyrrol-1-yl)hexanoic acid;hydrochloride
CID 24763401
6-(2-hydroxy-5-oxo-2H-pyrrol-1-yl)hexanoic acid
CID 68330230
Pentyl 6-(2,5-dioxopyrrol-1-yl)hexanoate
CID 69337419
Butyl 6-(2,5-dioxopyrrol-1-yl)hexanoate
CID 69337666
Propyl 6-(2,5-dioxopyrrol-1-yl)hexanoate
CID 69337673
6-[[(Z)-4-oxobut-2-enoyl]amino]hexanoic acid
CID 118192200
6-(5-oxo-2H-pyrrol-1-yl)hexanoic acid
CID 118448193
methyl 6-[methyl-[(Z)-4-oxobut-2-enoyl]amino]hexanoate
CID 129054066

Frequently Asked Questions

What is the IUPAC name of 6-[methyl-[(Z)-4-oxobut-2-enoyl]amino]hexanoic acid?
The IUPAC name of 6-[methyl-[(Z)-4-oxobut-2-enoyl]amino]hexanoic acid (CID 129109200) is 6-[methyl-[(Z)-4-oxobut-2-enoyl]amino]hexanoic acid.
What is the SMILES notation for 6-[methyl-[(Z)-4-oxobut-2-enoyl]amino]hexanoic acid?
The canonical SMILES for 6-[methyl-[(Z)-4-oxobut-2-enoyl]amino]hexanoic acid is CN(CCCCCC(=O)O)C(=O)/C=C\C=O.
What is the InChIKey of 6-[methyl-[(Z)-4-oxobut-2-enoyl]amino]hexanoic acid?
The InChIKey is VWYHKNIFTAQKOT-WAYWQWQTSA-N. The full InChI is InChI=1S/C11H17NO4/c1-12(10(14)6-5-9-13)8-4-2-3-7-11(15)16/h5-6,9H,2-4,7-8H2,1H3,(H,15,16)/b6-5-.
What are the key properties of 6-[methyl-[(Z)-4-oxobut-2-enoyl]amino]hexanoic acid?
6-[methyl-[(Z)-4-oxobut-2-enoyl]amino]hexanoic acid has a molecular weight of 227.26 g/mol, XLogP of 0.84, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[methyl-[(Z)-4-oxobut-2-enoyl]amino]hexanoic acid is sourced from PubChem (CID 129109200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).