(E)-N-(3-methyl-2-oxobutyl)-4-oxohept-5-enamide

C12H19NO3 — CID 129132634

IUPAC(E)-N-(3-methyl-2-oxobutyl)-4-oxohept-5-enamide
SMILESC/C=C/C(=O)CCC(=O)NCC(=O)C(C)C
InChIInChI=1S/C12H19NO3/c1-4-5-10(14)6-7-12(16)13-8-11(15)9(2)3/h4-5,9H,6-8H2,1-3H3,(H,13,16)/b5-4+
InChIKeyGSYXFCFRCWOBAI-SNAWJCMRSA-N
MW225.29 g/mol
LogP1.25
Rot. Bonds7

About (E)-N-(3-methyl-2-oxobutyl)-4-oxohept-5-enamide

(E)-N-(3-methyl-2-oxobutyl)-4-oxohept-5-enamide (PubChem CID 129132634) has the molecular formula C12H19NO3 and a molecular weight of 225.29 g/mol. Its IUPAC name is (E)-N-(3-methyl-2-oxobutyl)-4-oxohept-5-enamide.

Molecular Properties

Compound Name(E)-N-(3-methyl-2-oxobutyl)-4-oxohept-5-enamide
PubChem CID129132634
Molecular FormulaC12H19NO3
Molecular Weight225.29 g/mol
Exact Mass225.14
IUPAC Name(E)-N-(3-methyl-2-oxobutyl)-4-oxohept-5-enamide
SMILESC/C=C/C(=O)CCC(=O)NCC(=O)C(C)C
InChIInChI=1S/C12H19NO3/c1-4-5-10(14)6-7-12(16)13-8-11(15)9(2)3/h4-5,9H,6-8H2,1-3H3,(H,13,16)/b5-4+
InChIKeyGSYXFCFRCWOBAI-SNAWJCMRSA-N
XLogP1.25
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.29
LogP ≤ 51.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

4-[(3-methyl-2-oxobutyl)amino]-4-oxobutanethioic S-acid
CID 146619598
11-methyl-N-(3-methyl-2-oxobutyl)-10-oxododecanamide
CID 138660324
N'-(3-methyl-2-oxobutyl)pentanediamide
CID 59531401
N-ethyl-N'-(3-methyl-2-oxobutyl)decanediamide
CID 142455288
S-methyl 6-[(3-methyl-2-oxobutyl)amino]-6-oxohexanethioate
CID 166897496
N-(3-methyl-2-oxobutyl)-4-oxo-5-(propan-2-ylamino)pentanamide
CID 157115895
N'-(3-methyl-2-oxobutyl)-N-(5-methyl-4-oxohexyl)dodecanediamide
CID 167608472
N-(2-methylsulfonylethyl)-4-oxohept-5-enamide
CID 123779689
(3-methyl-2-oxobutyl)urea
CID 20600814
(E)-4-oxohept-5-enoic acid
CID 58441679
N-[2-[(3-methyl-2-oxobutyl)amino]-2-oxoethyl]-3-propan-2-ylsulfanylpropanamide;molecular hydrogen
CID 178008594
12-methyltridec-2-en-4-one
CID 123882041

Frequently Asked Questions

What is the IUPAC name of (E)-N-(3-methyl-2-oxobutyl)-4-oxohept-5-enamide?
The IUPAC name of (E)-N-(3-methyl-2-oxobutyl)-4-oxohept-5-enamide (CID 129132634) is (E)-N-(3-methyl-2-oxobutyl)-4-oxohept-5-enamide.
What is the SMILES notation for (E)-N-(3-methyl-2-oxobutyl)-4-oxohept-5-enamide?
The canonical SMILES for (E)-N-(3-methyl-2-oxobutyl)-4-oxohept-5-enamide is C/C=C/C(=O)CCC(=O)NCC(=O)C(C)C.
What is the InChIKey of (E)-N-(3-methyl-2-oxobutyl)-4-oxohept-5-enamide?
The InChIKey is GSYXFCFRCWOBAI-SNAWJCMRSA-N. The full InChI is InChI=1S/C12H19NO3/c1-4-5-10(14)6-7-12(16)13-8-11(15)9(2)3/h4-5,9H,6-8H2,1-3H3,(H,13,16)/b5-4+.
What are the key properties of (E)-N-(3-methyl-2-oxobutyl)-4-oxohept-5-enamide?
(E)-N-(3-methyl-2-oxobutyl)-4-oxohept-5-enamide has a molecular weight of 225.29 g/mol, XLogP of 1.25, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(3-methyl-2-oxobutyl)-4-oxohept-5-enamide is sourced from PubChem (CID 129132634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).