3-ethyl-5-oxohex-1-en-2-olate

C8H13O2- — CID 150529089

IUPAC3-ethyl-5-oxohex-1-en-2-olate
SMILESC=C([O-])C(CC)CC(C)=O
InChIInChI=1S/C8H14O2/c1-4-8(7(3)10)5-6(2)9/h8,10H,3-5H2,1-2H3/p-1
InChIKeyBPDKCUJORFNVFP-UHFFFAOYSA-M
MW141.19 g/mol
LogP0.87
Rot. Bonds4

About 3-ethyl-5-oxohex-1-en-2-olate

3-ethyl-5-oxohex-1-en-2-olate (PubChem CID 150529089) has the molecular formula C8H13O2- and a molecular weight of 141.19 g/mol. Its IUPAC name is 3-ethyl-5-oxohex-1-en-2-olate.

Molecular Properties

Compound Name3-ethyl-5-oxohex-1-en-2-olate
PubChem CID150529089
Molecular FormulaC8H13O2-
Molecular Weight141.19 g/mol
Exact Mass141.09
IUPAC Name3-ethyl-5-oxohex-1-en-2-olate
SMILESC=C([O-])C(CC)CC(C)=O
InChIInChI=1S/C8H14O2/c1-4-8(7(3)10)5-6(2)9/h8,10H,3-5H2,1-2H3/p-1
InChIKeyBPDKCUJORFNVFP-UHFFFAOYSA-M
XLogP0.87
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500141.19
LogP ≤ 50.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-Ethyl-3-methyl-4-penten-2-one
CID 536968
3-(2-Methyl-allyl)-pentane-2,4-dione
CID 10942670
3-Methylhept-6-en-2-one
CID 10351707
6-Hepten-2-one, 4-methyl-
CID 10419191
(4R)-4,5-dimethylhex-5-en-2-one
CID 11953531
3-Ethenylhexane-2,5-dione
CID 13623062
4,5-Dimethylhex-5-en-2-one
CID 13677375
6-Hydroxy-4-methylhept-6-en-2-one
CID 20769125
(4R)-4-methylhept-6-en-2-one
CID 45085206
(3S)-3,5-dimethylhex-5-en-2-one
CID 45085211
3-Ethyl-5-methylhex-5-en-2-one
CID 45085603
3,5-Dimethylhex-5-en-2-one
CID 54127557

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-5-oxohex-1-en-2-olate?
The IUPAC name of 3-ethyl-5-oxohex-1-en-2-olate (CID 150529089) is 3-ethyl-5-oxohex-1-en-2-olate.
What is the SMILES notation for 3-ethyl-5-oxohex-1-en-2-olate?
The canonical SMILES for 3-ethyl-5-oxohex-1-en-2-olate is C=C([O-])C(CC)CC(C)=O.
What is the InChIKey of 3-ethyl-5-oxohex-1-en-2-olate?
The InChIKey is BPDKCUJORFNVFP-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H14O2/c1-4-8(7(3)10)5-6(2)9/h8,10H,3-5H2,1-2H3/p-1.
What are the key properties of 3-ethyl-5-oxohex-1-en-2-olate?
3-ethyl-5-oxohex-1-en-2-olate has a molecular weight of 141.19 g/mol, XLogP of 0.87, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-5-oxohex-1-en-2-olate is sourced from PubChem (CID 150529089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).