2-ethyl-4,10-dioxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione

C10H10O4 — CID 89307420

IUPAC2-ethyl-4,10-dioxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESCCC12C(=O)OC(=O)C1C1C=CC2O1
InChIInChI=1S/C10H10O4/c1-2-10-6-4-3-5(13-6)7(10)8(11)14-9(10)12/h3-7H,2H2,1H3
InChIKeyONNWJVUURQTTDO-UHFFFAOYSA-N
MW194.19 g/mol
LogP0.42
Rot. Bonds1

About 2-ethyl-4,10-dioxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione

2-ethyl-4,10-dioxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (PubChem CID 89307420) has the molecular formula C10H10O4 and a molecular weight of 194.19 g/mol. Its IUPAC name is 2-ethyl-4,10-dioxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.

Molecular Properties

Compound Name2-ethyl-4,10-dioxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
PubChem CID89307420
Molecular FormulaC10H10O4
Molecular Weight194.19 g/mol
Exact Mass194.06
IUPAC Name2-ethyl-4,10-dioxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESCCC12C(=O)OC(=O)C1C1C=CC2O1
InChIInChI=1S/C10H10O4/c1-2-10-6-4-3-5(13-6)7(10)8(11)14-9(10)12/h3-7H,2H2,1H3
InChIKeyONNWJVUURQTTDO-UHFFFAOYSA-N
XLogP0.42
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.19
LogP ≤ 50.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(1S,4R,5R)-4-chloro-2,2-dimethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one
CID 12922082
3-cyclohex-2-en-1-yl-3-ethyl-4-methyloxolane-2,5-dione
CID 89307429
(1R,4S,5S)-2,2,4-trimethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one
CID 10797139
(1R,4R,5S)-4-methoxy-2,2-dimethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one
CID 100958643
(1S,2S,6S,7R)-2-methyl-4-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 98044048
(1R,2S,4R,5S)-2,4-dichloro-2-methyl-8-oxabicyclo[3.2.1]oct-6-en-3-one
CID 11608152
2-[(1S,2R,6S,7R)-3,5-dioxo-4-oxatricyclo[5.2.1.02,6]dec-8-en-2-yl]acetic acid
CID 87492042
(1R,5S)-4-chloro-2,2-dimethoxy-8-oxabicyclo[3.2.1]oct-6-en-3-one
CID 101360973
(1S,4R,5R)-2,2-dimethoxy-4-methyl-8-oxabicyclo[3.2.1]oct-6-en-3-one
CID 134887700
3-ethyl-3-fluorooxetane-2,4-dione
CID 174939367
1,7-dimethyl-4-oxatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
CID 135209924
2,5,5,6-tetramethyl-4,10-dioxatricyclo[5.2.1.02,6]dec-8-en-3-one
CID 159846951

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-4,10-dioxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The IUPAC name of 2-ethyl-4,10-dioxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (CID 89307420) is 2-ethyl-4,10-dioxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.
What is the SMILES notation for 2-ethyl-4,10-dioxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The canonical SMILES for 2-ethyl-4,10-dioxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is CCC12C(=O)OC(=O)C1C1C=CC2O1.
What is the InChIKey of 2-ethyl-4,10-dioxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The InChIKey is ONNWJVUURQTTDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10O4/c1-2-10-6-4-3-5(13-6)7(10)8(11)14-9(10)12/h3-7H,2H2,1H3.
What are the key properties of 2-ethyl-4,10-dioxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
2-ethyl-4,10-dioxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione has a molecular weight of 194.19 g/mol, XLogP of 0.42, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-4,10-dioxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is sourced from PubChem (CID 89307420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).