7-(dimethylamino)hept-2-en-4-one

C9H17NO — CID 173414808

IUPAC7-(dimethylamino)hept-2-en-4-one
SMILESCC=CC(=O)CCCN(C)C
InChIInChI=1S/C9H17NO/c1-4-6-9(11)7-5-8-10(2)3/h4,6H,5,7-8H2,1-3H3
InChIKeyFBGVYZNTYXTPQW-UHFFFAOYSA-N
MW155.24 g/mol
LogP1.47
Rot. Bonds5

About 7-(dimethylamino)hept-2-en-4-one

7-(dimethylamino)hept-2-en-4-one (PubChem CID 173414808) has the molecular formula C9H17NO and a molecular weight of 155.24 g/mol. Its IUPAC name is 7-(dimethylamino)hept-2-en-4-one.

Molecular Properties

Compound Name7-(dimethylamino)hept-2-en-4-one
PubChem CID173414808
Molecular FormulaC9H17NO
Molecular Weight155.24 g/mol
Exact Mass155.13
IUPAC Name7-(dimethylamino)hept-2-en-4-one
SMILESCC=CC(=O)CCCN(C)C
InChIInChI=1S/C9H17NO/c1-4-6-9(11)7-5-8-10(2)3/h4,6H,5,7-8H2,1-3H3
InChIKeyFBGVYZNTYXTPQW-UHFFFAOYSA-N
XLogP1.47
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500155.24
LogP ≤ 51.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

tridec-2-en-4-one
CID 3025768
(E)-undec-2-en-4-one
CID 11550066
undec-2-en-4-one
CID 54475106
(E)-5-oxooct-6-enal
CID 14790918
(E)-7-methylsulfonylhept-2-en-4-one
CID 103453236
(E)-8,8,8-trifluorooct-2-en-4-one
CID 103453511
27-(dimethylamino)heptacos-1-en-3-one
CID 139647791
(E)-4-oxohept-5-enoic acid
CID 58441679
12-methyltridec-2-en-4-one
CID 123882041
4-(dimethylamino)-N-(3-sulfanylpropyl)butanamide
CID 23187599
N-cyclopropyl-4-(dimethylamino)butanamide
CID 66617173
4-[[(E)-but-2-enoyl]-methylamino]butanoic acid
CID 43151833

Frequently Asked Questions

What is the IUPAC name of 7-(dimethylamino)hept-2-en-4-one?
The IUPAC name of 7-(dimethylamino)hept-2-en-4-one (CID 173414808) is 7-(dimethylamino)hept-2-en-4-one.
What is the SMILES notation for 7-(dimethylamino)hept-2-en-4-one?
The canonical SMILES for 7-(dimethylamino)hept-2-en-4-one is CC=CC(=O)CCCN(C)C.
What is the InChIKey of 7-(dimethylamino)hept-2-en-4-one?
The InChIKey is FBGVYZNTYXTPQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO/c1-4-6-9(11)7-5-8-10(2)3/h4,6H,5,7-8H2,1-3H3.
What are the key properties of 7-(dimethylamino)hept-2-en-4-one?
7-(dimethylamino)hept-2-en-4-one has a molecular weight of 155.24 g/mol, XLogP of 1.47, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(dimethylamino)hept-2-en-4-one is sourced from PubChem (CID 173414808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).