[(E)-7-amino-6-methyl-7-oxohept-5-en-3-yl] 2-methylprop-2-enoate

C12H19NO3 — CID 172526451

IUPAC[(E)-7-amino-6-methyl-7-oxohept-5-en-3-yl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC(CC)C/C=C(\C)C(N)=O
InChIInChI=1S/C12H19NO3/c1-5-10(16-12(15)8(2)3)7-6-9(4)11(13)14/h6,10H,2,5,7H2,1,3-4H3,(H2,13,14)/b9-6+
InChIKeyHSKQAILHDNRLQY-RMKNXTFCSA-N
MW225.29 g/mol
LogP1.71
Rot. Bonds6

About [(E)-7-amino-6-methyl-7-oxohept-5-en-3-yl] 2-methylprop-2-enoate

[(E)-7-amino-6-methyl-7-oxohept-5-en-3-yl] 2-methylprop-2-enoate (PubChem CID 172526451) has the molecular formula C12H19NO3 and a molecular weight of 225.29 g/mol. Its IUPAC name is [(E)-7-amino-6-methyl-7-oxohept-5-en-3-yl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[(E)-7-amino-6-methyl-7-oxohept-5-en-3-yl] 2-methylprop-2-enoate
PubChem CID172526451
Molecular FormulaC12H19NO3
Molecular Weight225.29 g/mol
Exact Mass225.14
IUPAC Name[(E)-7-amino-6-methyl-7-oxohept-5-en-3-yl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC(CC)C/C=C(\C)C(N)=O
InChIInChI=1S/C12H19NO3/c1-5-10(16-12(15)8(2)3)7-6-9(4)11(13)14/h6,10H,2,5,7H2,1,3-4H3,(H2,13,14)/b9-6+
InChIKeyHSKQAILHDNRLQY-RMKNXTFCSA-N
XLogP1.71
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.29
LogP ≤ 51.71
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

(E)-5-ethyl-2-methylhept-2-enamide
CID 140867486
1-(dimethylamino)ethyl 2-methylprop-2-enoate;2-methylhex-2-enamide
CID 174925425
2,5-dimethylhept-2-enamide
CID 140547183
1,3-di(prop-2-enoyloxy)propan-2-yl 2-methylprop-2-enoate
CID 57056208
butane-1,4-diol;2-(2-methylprop-2-enoyloxy)butyl 2-methylprop-2-enoate
CID 122641854
1-fluoropropyl 2-methylprop-2-enoate;methyl 2-methylprop-2-enoate;2-methylprop-2-enamide
CID 88627318
11,11-dimethyldodecan-3-yl 2-methylprop-2-enoate
CID 164546841
1-(diethylamino)pentan-3-yl 2-methylprop-2-enoate
CID 150692893
1-prop-2-enoyloxyhexan-3-yl 2-methylprop-2-enoate
CID 57217151
2-methylprop-2-enoic acid;octan-3-yl 2-methylprop-2-enoate
CID 158425765
2-methylprop-2-enoyl 2,4-dimethylhex-2-enoate
CID 174410729
1-phosphanylpropyl 2-methylprop-2-enoate
CID 155643080

Frequently Asked Questions

What is the IUPAC name of [(E)-7-amino-6-methyl-7-oxohept-5-en-3-yl] 2-methylprop-2-enoate?
The IUPAC name of [(E)-7-amino-6-methyl-7-oxohept-5-en-3-yl] 2-methylprop-2-enoate (CID 172526451) is [(E)-7-amino-6-methyl-7-oxohept-5-en-3-yl] 2-methylprop-2-enoate.
What is the SMILES notation for [(E)-7-amino-6-methyl-7-oxohept-5-en-3-yl] 2-methylprop-2-enoate?
The canonical SMILES for [(E)-7-amino-6-methyl-7-oxohept-5-en-3-yl] 2-methylprop-2-enoate is C=C(C)C(=O)OC(CC)C/C=C(\C)C(N)=O.
What is the InChIKey of [(E)-7-amino-6-methyl-7-oxohept-5-en-3-yl] 2-methylprop-2-enoate?
The InChIKey is HSKQAILHDNRLQY-RMKNXTFCSA-N. The full InChI is InChI=1S/C12H19NO3/c1-5-10(16-12(15)8(2)3)7-6-9(4)11(13)14/h6,10H,2,5,7H2,1,3-4H3,(H2,13,14)/b9-6+.
What are the key properties of [(E)-7-amino-6-methyl-7-oxohept-5-en-3-yl] 2-methylprop-2-enoate?
[(E)-7-amino-6-methyl-7-oxohept-5-en-3-yl] 2-methylprop-2-enoate has a molecular weight of 225.29 g/mol, XLogP of 1.71, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-7-amino-6-methyl-7-oxohept-5-en-3-yl] 2-methylprop-2-enoate is sourced from PubChem (CID 172526451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).