(Z)-N-formyl-N-(6-oxoheptyl)but-2-enamide

C12H19NO3 — CID 142430846

IUPAC(Z)-N-formyl-N-(6-oxoheptyl)but-2-enamide
SMILESC/C=C\C(=O)N(C=O)CCCCCC(C)=O
InChIInChI=1S/C12H19NO3/c1-3-7-12(16)13(10-14)9-6-4-5-8-11(2)15/h3,7,10H,4-6,8-9H2,1-2H3/b7-3-
InChIKeyWTJLUQUDINPHAF-CLTKARDFSA-N
MW225.29 g/mol
LogP1.70
Rot. Bonds8

About (Z)-N-formyl-N-(6-oxoheptyl)but-2-enamide

(Z)-N-formyl-N-(6-oxoheptyl)but-2-enamide (PubChem CID 142430846) has the molecular formula C12H19NO3 and a molecular weight of 225.29 g/mol. Its IUPAC name is (Z)-N-formyl-N-(6-oxoheptyl)but-2-enamide.

Molecular Properties

Compound Name(Z)-N-formyl-N-(6-oxoheptyl)but-2-enamide
PubChem CID142430846
Molecular FormulaC12H19NO3
Molecular Weight225.29 g/mol
Exact Mass225.14
IUPAC Name(Z)-N-formyl-N-(6-oxoheptyl)but-2-enamide
SMILESC/C=C\C(=O)N(C=O)CCCCCC(C)=O
InChIInChI=1S/C12H19NO3/c1-3-7-12(16)13(10-14)9-6-4-5-8-11(2)15/h3,7,10H,4-6,8-9H2,1-2H3/b7-3-
InChIKeyWTJLUQUDINPHAF-CLTKARDFSA-N
XLogP1.70
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.29
LogP ≤ 51.70
H-Bond Donors ≤ 50
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

(Z)-N-formyl-N-pentylbut-2-enamide
CID 89091731
6-[[(Z)-but-2-enoyl]-formylamino]-N-propan-2-ylhexanamide
CID 156883011
6-[[(Z)-but-2-enoyl]-formylamino]-N-[3-methyl-1-[(3-methyl-2-oxobutyl)amino]-1-oxobutan-2-yl]hexanamide
CID 174273440
6-[3-[[(Z)-but-2-enoyl]-formylamino]propanoylamino]-N-[6-(3-methylsulfanylpropanoylamino)hexyl]hexanamide
CID 144842603
(E)-N-methyl-N-(3-oxobutyl)but-2-enamide
CID 102410290
docosane-2,21-dione
CID 537416
6-[[(Z)-but-2-enoyl]-formylamino]-N-[2-oxo-2-[[2-oxo-2-[[(2S)-1-oxo-3-phenylpropan-2-yl]amino]ethyl]amino]ethyl]hexanamide
CID 177233769
pentadecane-2,14-dione
CID 10966641
2-[2-[2-[2-[4-[[(Z)-but-2-enoyl]-formylamino]butanoylamino]ethoxy]ethoxy]ethoxy]acetic acid
CID 167261936
6-[formyl(prop-2-enoyl)amino]hexanoyl chloride
CID 143435246
acetaldehyde;undecan-2-one
CID 87112507
tert-butyl 3-[2-[[(Z)-but-2-enoyl]-formylamino]ethylcarbamoylamino]propanoate
CID 166854630

Frequently Asked Questions

What is the IUPAC name of (Z)-N-formyl-N-(6-oxoheptyl)but-2-enamide?
The IUPAC name of (Z)-N-formyl-N-(6-oxoheptyl)but-2-enamide (CID 142430846) is (Z)-N-formyl-N-(6-oxoheptyl)but-2-enamide.
What is the SMILES notation for (Z)-N-formyl-N-(6-oxoheptyl)but-2-enamide?
The canonical SMILES for (Z)-N-formyl-N-(6-oxoheptyl)but-2-enamide is C/C=C\C(=O)N(C=O)CCCCCC(C)=O.
What is the InChIKey of (Z)-N-formyl-N-(6-oxoheptyl)but-2-enamide?
The InChIKey is WTJLUQUDINPHAF-CLTKARDFSA-N. The full InChI is InChI=1S/C12H19NO3/c1-3-7-12(16)13(10-14)9-6-4-5-8-11(2)15/h3,7,10H,4-6,8-9H2,1-2H3/b7-3-.
What are the key properties of (Z)-N-formyl-N-(6-oxoheptyl)but-2-enamide?
(Z)-N-formyl-N-(6-oxoheptyl)but-2-enamide has a molecular weight of 225.29 g/mol, XLogP of 1.70, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N-formyl-N-(6-oxoheptyl)but-2-enamide is sourced from PubChem (CID 142430846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).