(E)-6-aminohept-4-en-3-one

C7H13NO — CID 142482515

IUPAC(E)-6-aminohept-4-en-3-one
SMILESCCC(=O)/C=C/C(C)N
InChIInChI=1S/C7H13NO/c1-3-7(9)5-4-6(2)8/h4-6H,3,8H2,1-2H3/b5-4+
InChIKeyCUMWREBDJYRGNC-SNAWJCMRSA-N
MW127.19 g/mol
LogP0.87
Rot. Bonds3

About (E)-6-aminohept-4-en-3-one

(E)-6-aminohept-4-en-3-one (PubChem CID 142482515) has the molecular formula C7H13NO and a molecular weight of 127.19 g/mol. Its IUPAC name is (E)-6-aminohept-4-en-3-one.

Molecular Properties

Compound Name(E)-6-aminohept-4-en-3-one
PubChem CID142482515
Molecular FormulaC7H13NO
Molecular Weight127.19 g/mol
Exact Mass127.10
IUPAC Name(E)-6-aminohept-4-en-3-one
SMILESCCC(=O)/C=C/C(C)N
InChIInChI=1S/C7H13NO/c1-3-7(9)5-4-6(2)8/h4-6H,3,8H2,1-2H3/b5-4+
InChIKeyCUMWREBDJYRGNC-SNAWJCMRSA-N
XLogP0.87
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500127.19
LogP ≤ 50.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-6-aminohept-4-en-3-one?
The IUPAC name of (E)-6-aminohept-4-en-3-one (CID 142482515) is (E)-6-aminohept-4-en-3-one.
What is the SMILES notation for (E)-6-aminohept-4-en-3-one?
The canonical SMILES for (E)-6-aminohept-4-en-3-one is CCC(=O)/C=C/C(C)N.
What is the InChIKey of (E)-6-aminohept-4-en-3-one?
The InChIKey is CUMWREBDJYRGNC-SNAWJCMRSA-N. The full InChI is InChI=1S/C7H13NO/c1-3-7(9)5-4-6(2)8/h4-6H,3,8H2,1-2H3/b5-4+.
What are the key properties of (E)-6-aminohept-4-en-3-one?
(E)-6-aminohept-4-en-3-one has a molecular weight of 127.19 g/mol, XLogP of 0.87, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-6-aminohept-4-en-3-one is sourced from PubChem (CID 142482515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).