(E)-7-(2-methylprop-2-enylamino)-1-propan-2-yloxyhept-2-en-4-one

C14H25NO2 — CID 58451769

IUPAC(E)-7-(2-methylprop-2-enylamino)-1-propan-2-yloxyhept-2-en-4-one
SMILESC=C(C)CNCCCC(=O)/C=C/COC(C)C
InChIInChI=1S/C14H25NO2/c1-12(2)11-15-9-5-7-14(16)8-6-10-17-13(3)4/h6,8,13,15H,1,5,7,9-11H2,2-4H3/b8-6+
InChIKeyLCNMGUKYLXSFAN-SOFGYWHQSA-N
MW239.36 g/mol
LogP2.48
Rot. Bonds10

About (E)-7-(2-methylprop-2-enylamino)-1-propan-2-yloxyhept-2-en-4-one

(E)-7-(2-methylprop-2-enylamino)-1-propan-2-yloxyhept-2-en-4-one (PubChem CID 58451769) has the molecular formula C14H25NO2 and a molecular weight of 239.36 g/mol. Its IUPAC name is (E)-7-(2-methylprop-2-enylamino)-1-propan-2-yloxyhept-2-en-4-one.

Molecular Properties

Compound Name(E)-7-(2-methylprop-2-enylamino)-1-propan-2-yloxyhept-2-en-4-one
PubChem CID58451769
Molecular FormulaC14H25NO2
Molecular Weight239.36 g/mol
Exact Mass239.19
IUPAC Name(E)-7-(2-methylprop-2-enylamino)-1-propan-2-yloxyhept-2-en-4-one
SMILESC=C(C)CNCCCC(=O)/C=C/COC(C)C
InChIInChI=1S/C14H25NO2/c1-12(2)11-15-9-5-7-14(16)8-6-10-17-13(3)4/h6,8,13,15H,1,5,7,9-11H2,2-4H3/b8-6+
InChIKeyLCNMGUKYLXSFAN-SOFGYWHQSA-N
XLogP2.48
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.36
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

propan-2-yl (E)-4-oxo-7-(prop-2-enoylamino)hept-2-enoate
CID 58298919
propan-2-yl (E)-7-(2-methylprop-2-enoylamino)-4-oxohept-2-enoate
CID 58298934
2-methyl-N-[(E)-6-oxo-9-propan-2-yloxynon-7-enyl]prop-2-enamide
CID 58451747

Frequently Asked Questions

What is the IUPAC name of (E)-7-(2-methylprop-2-enylamino)-1-propan-2-yloxyhept-2-en-4-one?
The IUPAC name of (E)-7-(2-methylprop-2-enylamino)-1-propan-2-yloxyhept-2-en-4-one (CID 58451769) is (E)-7-(2-methylprop-2-enylamino)-1-propan-2-yloxyhept-2-en-4-one.
What is the SMILES notation for (E)-7-(2-methylprop-2-enylamino)-1-propan-2-yloxyhept-2-en-4-one?
The canonical SMILES for (E)-7-(2-methylprop-2-enylamino)-1-propan-2-yloxyhept-2-en-4-one is C=C(C)CNCCCC(=O)/C=C/COC(C)C.
What is the InChIKey of (E)-7-(2-methylprop-2-enylamino)-1-propan-2-yloxyhept-2-en-4-one?
The InChIKey is LCNMGUKYLXSFAN-SOFGYWHQSA-N. The full InChI is InChI=1S/C14H25NO2/c1-12(2)11-15-9-5-7-14(16)8-6-10-17-13(3)4/h6,8,13,15H,1,5,7,9-11H2,2-4H3/b8-6+.
What are the key properties of (E)-7-(2-methylprop-2-enylamino)-1-propan-2-yloxyhept-2-en-4-one?
(E)-7-(2-methylprop-2-enylamino)-1-propan-2-yloxyhept-2-en-4-one has a molecular weight of 239.36 g/mol, XLogP of 2.48, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-7-(2-methylprop-2-enylamino)-1-propan-2-yloxyhept-2-en-4-one is sourced from PubChem (CID 58451769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).