N-(6-oxohexyl)but-2-enamide

C10H17NO2 — CID 72516055

IUPACN-(6-oxohexyl)but-2-enamide
SMILESCC=CC(=O)NCCCCCC=O
InChIInChI=1S/C10H17NO2/c1-2-7-10(13)11-8-5-3-4-6-9-12/h2,7,9H,3-6,8H2,1H3,(H,11,13)
InChIKeyGYEXPISLHNSCJY-UHFFFAOYSA-N
MW183.25 g/mol
LogP1.44
Rot. Bonds7

About N-(6-oxohexyl)but-2-enamide

N-(6-oxohexyl)but-2-enamide (PubChem CID 72516055) has the molecular formula C10H17NO2 and a molecular weight of 183.25 g/mol. Its IUPAC name is N-(6-oxohexyl)but-2-enamide.

Molecular Properties

Compound NameN-(6-oxohexyl)but-2-enamide
PubChem CID72516055
Molecular FormulaC10H17NO2
Molecular Weight183.25 g/mol
Exact Mass183.13
IUPAC NameN-(6-oxohexyl)but-2-enamide
SMILESCC=CC(=O)NCCCCCC=O
InChIInChI=1S/C10H17NO2/c1-2-7-10(13)11-8-5-3-4-6-9-12/h2,7,9H,3-6,8H2,1H3,(H,11,13)
InChIKeyGYEXPISLHNSCJY-UHFFFAOYSA-N
XLogP1.44
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.25
LogP ≤ 51.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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

(2S)-2-[(2-aminoacetyl)amino]-6-[[(E)-but-2-enoyl]amino]-N-(2-oxoethyl)hexanamide
CID 131800934
N-(5-oxopentyl)prop-2-enamide
CID 13877307
N,N'-bis[(E)-but-2-enyl]hexanediamide
CID 20466887
2-methyl-N-(6-oxohexyl)prop-2-enamide
CID 54218412
N,N'-bis(but-2-enyl)hexanediamide
CID 54252925
6-(2,5-dioxopyrrol-1-yl)-N-pentylhexanamide
CID 58520730
6-(2,5-dioxopyrrol-1-yl)-N-methylhexanamide
CID 59089555
(E)-N-(6-oxohexyl)but-2-enamide
CID 59097919
6-(2,5-dioxopyrrol-1-yl)-N-ethylhexanamide
CID 59811725
N-(8-oxooctyl)prop-2-enamide
CID 87503113
6-[[(Z)-but-2-enoyl]-hydroxyamino]-N-methylhexanamide
CID 88968694
N-[(Z)-but-2-enyl]hexanamide
CID 89046828

Frequently Asked Questions

What is the IUPAC name of N-(6-oxohexyl)but-2-enamide?
The IUPAC name of N-(6-oxohexyl)but-2-enamide (CID 72516055) is N-(6-oxohexyl)but-2-enamide.
What is the SMILES notation for N-(6-oxohexyl)but-2-enamide?
The canonical SMILES for N-(6-oxohexyl)but-2-enamide is CC=CC(=O)NCCCCCC=O.
What is the InChIKey of N-(6-oxohexyl)but-2-enamide?
The InChIKey is GYEXPISLHNSCJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17NO2/c1-2-7-10(13)11-8-5-3-4-6-9-12/h2,7,9H,3-6,8H2,1H3,(H,11,13).
What are the key properties of N-(6-oxohexyl)but-2-enamide?
N-(6-oxohexyl)but-2-enamide has a molecular weight of 183.25 g/mol, XLogP of 1.44, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-oxohexyl)but-2-enamide is sourced from PubChem (CID 72516055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).