2,6-dimethyl-5-oxohept-3-en-3-olate

C9H15O2- — CID 99939056

IUPAC2,6-dimethyl-5-oxohept-3-en-3-olate
SMILESCC(C)C(=O)C=C([O-])C(C)C
InChIInChI=1S/C9H16O2/c1-6(2)8(10)5-9(11)7(3)4/h5-7,10H,1-4H3/p-1
InChIKeyJIYKPNNTWHWONK-UHFFFAOYSA-M
MW155.22 g/mol
LogP1.11
Rot. Bonds3

About 2,6-dimethyl-5-oxohept-3-en-3-olate

2,6-dimethyl-5-oxohept-3-en-3-olate (PubChem CID 99939056) has the molecular formula C9H15O2- and a molecular weight of 155.22 g/mol. Its IUPAC name is 2,6-dimethyl-5-oxohept-3-en-3-olate.

Molecular Properties

Compound Name2,6-dimethyl-5-oxohept-3-en-3-olate
PubChem CID99939056
Molecular FormulaC9H15O2-
Molecular Weight155.22 g/mol
Exact Mass155.11
IUPAC Name2,6-dimethyl-5-oxohept-3-en-3-olate
SMILESCC(C)C(=O)C=C([O-])C(C)C
InChIInChI=1S/C9H16O2/c1-6(2)8(10)5-9(11)7(3)4/h5-7,10H,1-4H3/p-1
InChIKeyJIYKPNNTWHWONK-UHFFFAOYSA-M
XLogP1.11
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500155.22
LogP ≤ 51.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

tris((Z)-1-(dimethylamino)-5-methyl-1,4-dioxohex-2-en-2-olate);iron(3+)
CID 71474271
(Z)-5-hydroxy-2,6-dimethylhept-4-en-3-one
CID 5378288
bis(5-hydroxy-2-methylhex-4-en-3-one);methanone;ruthenium(2+)
CID 152982295
(E)-3-amino-6-methylhept-3-ene-2,5-dione
CID 170266164
calcium bis(2-methylpropanoate)
CID 102602609
tris(2-methylpropanoate);thallium(3+)
CID 173444614
barium(2+);bis(2-methylpropanoate)
CID 23219604
dilithium bis(2-methylpropanoate)
CID 86626069
(Z)-4-methoxy-2,7-dimethyloct-4-ene-3,6-dione
CID 58193333
(E)-1-chloro-1,2-dideuterio-4-methylpent-1-en-3-one
CID 102248178
(E)-5-methyl-4-oxo-2-[(Z)-prop-1-enyl]hex-2-enal
CID 176943178
(Z)-5-hydroxy-6-methoxy-2,6-dimethylhept-4-en-3-one
CID 15830314

Frequently Asked Questions

What is the IUPAC name of 2,6-dimethyl-5-oxohept-3-en-3-olate?
The IUPAC name of 2,6-dimethyl-5-oxohept-3-en-3-olate (CID 99939056) is 2,6-dimethyl-5-oxohept-3-en-3-olate.
What is the SMILES notation for 2,6-dimethyl-5-oxohept-3-en-3-olate?
The canonical SMILES for 2,6-dimethyl-5-oxohept-3-en-3-olate is CC(C)C(=O)C=C([O-])C(C)C.
What is the InChIKey of 2,6-dimethyl-5-oxohept-3-en-3-olate?
The InChIKey is JIYKPNNTWHWONK-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H16O2/c1-6(2)8(10)5-9(11)7(3)4/h5-7,10H,1-4H3/p-1.
What are the key properties of 2,6-dimethyl-5-oxohept-3-en-3-olate?
2,6-dimethyl-5-oxohept-3-en-3-olate has a molecular weight of 155.22 g/mol, XLogP of 1.11, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dimethyl-5-oxohept-3-en-3-olate is sourced from PubChem (CID 99939056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).