(Z)-N-formyl-N-(6-oxohexyl)but-2-enamide;methanol

C12H21NO4 — CID 144942521

IUPAC(Z)-N-formyl-N-(6-oxohexyl)but-2-enamide;methanol
SMILESC/C=C\C(=O)N(C=O)CCCCCC=O.CO
InChIInChI=1S/C11H17NO3.CH4O/c1-2-7-11(15)12(10-14)8-5-3-4-6-9-13;1-2/h2,7,9-10H,3-6,8H2,1H3;2H,1H3/b7-2-;
InChIKeySDKLROPXJTWIFO-YMWUIOJXSA-N
MW243.30 g/mol
LogP0.92
Rot. Bonds8

About (Z)-N-formyl-N-(6-oxohexyl)but-2-enamide;methanol

(Z)-N-formyl-N-(6-oxohexyl)but-2-enamide;methanol (PubChem CID 144942521) has the molecular formula C12H21NO4 and a molecular weight of 243.30 g/mol. Its IUPAC name is (Z)-N-formyl-N-(6-oxohexyl)but-2-enamide;methanol.

Molecular Properties

Compound Name(Z)-N-formyl-N-(6-oxohexyl)but-2-enamide;methanol
PubChem CID144942521
Molecular FormulaC12H21NO4
Molecular Weight243.30 g/mol
Exact Mass243.15
IUPAC Name(Z)-N-formyl-N-(6-oxohexyl)but-2-enamide;methanol
SMILESC/C=C\C(=O)N(C=O)CCCCCC=O.CO
InChIInChI=1S/C11H17NO3.CH4O/c1-2-7-11(15)12(10-14)8-5-3-4-6-9-13;1-2/h2,7,9-10H,3-6,8H2,1H3;2H,1H3/b7-2-;
InChIKeySDKLROPXJTWIFO-YMWUIOJXSA-N
XLogP0.92
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.30
LogP ≤ 50.92
H-Bond Donors ≤ 51
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 (Z)-N-formyl-N-(6-oxohexyl)but-2-enamide;methanol?
The IUPAC name of (Z)-N-formyl-N-(6-oxohexyl)but-2-enamide;methanol (CID 144942521) is (Z)-N-formyl-N-(6-oxohexyl)but-2-enamide;methanol.
What is the SMILES notation for (Z)-N-formyl-N-(6-oxohexyl)but-2-enamide;methanol?
The canonical SMILES for (Z)-N-formyl-N-(6-oxohexyl)but-2-enamide;methanol is C/C=C\C(=O)N(C=O)CCCCCC=O.CO.
What is the InChIKey of (Z)-N-formyl-N-(6-oxohexyl)but-2-enamide;methanol?
The InChIKey is SDKLROPXJTWIFO-YMWUIOJXSA-N. The full InChI is InChI=1S/C11H17NO3.CH4O/c1-2-7-11(15)12(10-14)8-5-3-4-6-9-13;1-2/h2,7,9-10H,3-6,8H2,1H3;2H,1H3/b7-2-;.
What are the key properties of (Z)-N-formyl-N-(6-oxohexyl)but-2-enamide;methanol?
(Z)-N-formyl-N-(6-oxohexyl)but-2-enamide;methanol has a molecular weight of 243.30 g/mol, XLogP of 0.92, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N-formyl-N-(6-oxohexyl)but-2-enamide;methanol is sourced from PubChem (CID 144942521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).