1-ethenoxy-4-methylideneoctane-3,6-dione

C11H16O3 — CID 57176176

IUPAC1-ethenoxy-4-methylideneoctane-3,6-dione
SMILESC=COCCC(=O)C(=C)CC(=O)CC
InChIInChI=1S/C11H16O3/c1-4-10(12)8-9(3)11(13)6-7-14-5-2/h5H,2-4,6-8H2,1H3
InChIKeyOHNCZTSAZFKHOL-UHFFFAOYSA-N
MW196.25 g/mol
LogP2.03
Rot. Bonds8

About 1-ethenoxy-4-methylideneoctane-3,6-dione

1-ethenoxy-4-methylideneoctane-3,6-dione (PubChem CID 57176176) has the molecular formula C11H16O3 and a molecular weight of 196.25 g/mol. Its IUPAC name is 1-ethenoxy-4-methylideneoctane-3,6-dione.

Molecular Properties

Compound Name1-ethenoxy-4-methylideneoctane-3,6-dione
PubChem CID57176176
Molecular FormulaC11H16O3
Molecular Weight196.25 g/mol
Exact Mass196.11
IUPAC Name1-ethenoxy-4-methylideneoctane-3,6-dione
SMILESC=COCCC(=O)C(=C)CC(=O)CC
InChIInChI=1S/C11H16O3/c1-4-10(12)8-9(3)11(13)6-7-14-5-2/h5H,2-4,6-8H2,1H3
InChIKeyOHNCZTSAZFKHOL-UHFFFAOYSA-N
XLogP2.03
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.25
LogP ≤ 52.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-Butyl-5-methyl-2,3-dihydropyran-4-one
CID 130036444
(2R)-2-heptyl-5-methyl-2,3-dihydropyran-4-one
CID 135075580
8-Methoxy-3-methylideneoctan-2-one
CID 23393119
2-Methyl-8-propan-2-yloxyoct-1-en-3-one
CID 58298931
3-Methyl-1-(oxolan-2-yl)but-3-en-2-one
CID 58325603
3-Methylidene-1-(oxiran-2-yl)heptan-2-one
CID 91490084
3-Methyl-1-(oxan-2-yl)but-3-en-2-one
CID 104249808
7-Ethenoxy-2-methylhept-1-en-3-one
CID 140141123
8-Ethenoxy-2-methyloct-1-en-3-one
CID 147479142
1-Methoxy-5-methylideneheptan-3-one
CID 66046234
5-Methyl-2-pentyl-2,3-dihydropyran-4-one
CID 86003608
2-Methoxy-6-methylideneoctan-4-one
CID 104249430

Frequently Asked Questions

What is the IUPAC name of 1-ethenoxy-4-methylideneoctane-3,6-dione?
The IUPAC name of 1-ethenoxy-4-methylideneoctane-3,6-dione (CID 57176176) is 1-ethenoxy-4-methylideneoctane-3,6-dione.
What is the SMILES notation for 1-ethenoxy-4-methylideneoctane-3,6-dione?
The canonical SMILES for 1-ethenoxy-4-methylideneoctane-3,6-dione is C=COCCC(=O)C(=C)CC(=O)CC.
What is the InChIKey of 1-ethenoxy-4-methylideneoctane-3,6-dione?
The InChIKey is OHNCZTSAZFKHOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O3/c1-4-10(12)8-9(3)11(13)6-7-14-5-2/h5H,2-4,6-8H2,1H3.
What are the key properties of 1-ethenoxy-4-methylideneoctane-3,6-dione?
1-ethenoxy-4-methylideneoctane-3,6-dione has a molecular weight of 196.25 g/mol, XLogP of 2.03, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethenoxy-4-methylideneoctane-3,6-dione is sourced from PubChem (CID 57176176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).