3-(dimethylamino)hex-5-ene-2,4-dione

C8H13NO2 — CID 23317699

IUPAC3-(dimethylamino)hex-5-ene-2,4-dione
SMILESC=CC(=O)C(C(C)=O)N(C)C
InChIInChI=1S/C8H13NO2/c1-5-7(11)8(6(2)10)9(3)4/h5,8H,1H2,2-4H3
InChIKeyHTEZNMDOGVCPTP-UHFFFAOYSA-N
MW155.20 g/mol
LogP0.26
Rot. Bonds4

About 3-(dimethylamino)hex-5-ene-2,4-dione

3-(dimethylamino)hex-5-ene-2,4-dione (PubChem CID 23317699) has the molecular formula C8H13NO2 and a molecular weight of 155.20 g/mol. Its IUPAC name is 3-(dimethylamino)hex-5-ene-2,4-dione.

Molecular Properties

Compound Name3-(dimethylamino)hex-5-ene-2,4-dione
PubChem CID23317699
Molecular FormulaC8H13NO2
Molecular Weight155.20 g/mol
Exact Mass155.09
IUPAC Name3-(dimethylamino)hex-5-ene-2,4-dione
SMILESC=CC(=O)C(C(C)=O)N(C)C
InChIInChI=1S/C8H13NO2/c1-5-7(11)8(6(2)10)9(3)4/h5,8H,1H2,2-4H3
InChIKeyHTEZNMDOGVCPTP-UHFFFAOYSA-N
XLogP0.26
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500155.20
LogP ≤ 50.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

4,5-dihydroxyocta-1,7-diene-3,6-dione
CID 88509439
N,N-dimethylmethanamine;prop-2-enoic acid
CID 87439346
1,1-dihydroxypropan-2-one;prop-2-enoic acid
CID 159954546
(3R,5R)-3-(dimethylamino)-5-methylnon-7-ene-2,4-dione
CID 173380508
1,1-dimethoxybut-3-en-2-one;N-methylmethanamine
CID 87949090
but-3-en-2-one;hydrochloride
CID 172746503
tris(but-3-en-2-one);tungsten
CID 54606302
2-methyl-3-oxopent-4-enal
CID 123435726
5-hydroxy-4-methylhex-1-en-3-one
CID 174399075
N,N-dimethylmethanamine;prop-2-enoic acid;hydrochloride
CID 87893853
N,N,5-trimethylhexa-1,4-dien-3-amine
CID 126639086
4-methylhex-1-en-3-one
CID 15724302

Frequently Asked Questions

What is the IUPAC name of 3-(dimethylamino)hex-5-ene-2,4-dione?
The IUPAC name of 3-(dimethylamino)hex-5-ene-2,4-dione (CID 23317699) is 3-(dimethylamino)hex-5-ene-2,4-dione.
What is the SMILES notation for 3-(dimethylamino)hex-5-ene-2,4-dione?
The canonical SMILES for 3-(dimethylamino)hex-5-ene-2,4-dione is C=CC(=O)C(C(C)=O)N(C)C.
What is the InChIKey of 3-(dimethylamino)hex-5-ene-2,4-dione?
The InChIKey is HTEZNMDOGVCPTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13NO2/c1-5-7(11)8(6(2)10)9(3)4/h5,8H,1H2,2-4H3.
What are the key properties of 3-(dimethylamino)hex-5-ene-2,4-dione?
3-(dimethylamino)hex-5-ene-2,4-dione has a molecular weight of 155.20 g/mol, XLogP of 0.26, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(dimethylamino)hex-5-ene-2,4-dione is sourced from PubChem (CID 23317699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).