2-ethyl-1,3-dioxocane-4,8-dione

C8H12O4 — CID 154262703

IUPAC2-ethyl-1,3-dioxocane-4,8-dione
SMILESCCC1OC(=O)CCCC(=O)O1
InChIInChI=1S/C8H12O4/c1-2-8-11-6(9)4-3-5-7(10)12-8/h8H,2-5H2,1H3
InChIKeyKPAYLMGLOCQEFD-UHFFFAOYSA-N
MW172.18 g/mol
LogP0.99
Rot. Bonds1

About 2-ethyl-1,3-dioxocane-4,8-dione

2-ethyl-1,3-dioxocane-4,8-dione (PubChem CID 154262703) has the molecular formula C8H12O4 and a molecular weight of 172.18 g/mol. Its IUPAC name is 2-ethyl-1,3-dioxocane-4,8-dione.

Molecular Properties

Compound Name2-ethyl-1,3-dioxocane-4,8-dione
PubChem CID154262703
Molecular FormulaC8H12O4
Molecular Weight172.18 g/mol
Exact Mass172.07
IUPAC Name2-ethyl-1,3-dioxocane-4,8-dione
SMILESCCC1OC(=O)CCCC(=O)O1
InChIInChI=1S/C8H12O4/c1-2-8-11-6(9)4-3-5-7(10)12-8/h8H,2-5H2,1H3
InChIKeyKPAYLMGLOCQEFD-UHFFFAOYSA-N
XLogP0.99
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.18
LogP ≤ 50.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

16-ethyl-oxacyclohexadecan-2-one
CID 71324140
(9R)-9-ethyloxonan-2-one
CID 54340758
2,3-dipropyl-1,4-dioxacyclotetradecane-5,14-dione
CID 139948458
(4R)-4-ethyloxetan-2-one
CID 14325240
6-methyloxan-2-one
CID 160564586
13-propyl-oxacyclotridecan-2-one
CID 54410072
(7Z)-16-ethyl-1-oxacyclohexadec-7-en-2-one
CID 87224940
2,2-diethyl-1,3-dioxocane-4,8-dione
CID 70532987
4,8-diethyl-1,5-dioxocane-2,6-dione
CID 171057524
2,5-diethyl-1,3-dioxane-4,6-dione
CID 162700878
2,5-diethyl-1,7-dioxacyclotridecane-8,13-dione
CID 154427465
7-ethyl-oxacycloheptadecane-2,17-dione
CID 151850633

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-1,3-dioxocane-4,8-dione?
The IUPAC name of 2-ethyl-1,3-dioxocane-4,8-dione (CID 154262703) is 2-ethyl-1,3-dioxocane-4,8-dione.
What is the SMILES notation for 2-ethyl-1,3-dioxocane-4,8-dione?
The canonical SMILES for 2-ethyl-1,3-dioxocane-4,8-dione is CCC1OC(=O)CCCC(=O)O1.
What is the InChIKey of 2-ethyl-1,3-dioxocane-4,8-dione?
The InChIKey is KPAYLMGLOCQEFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O4/c1-2-8-11-6(9)4-3-5-7(10)12-8/h8H,2-5H2,1H3.
What are the key properties of 2-ethyl-1,3-dioxocane-4,8-dione?
2-ethyl-1,3-dioxocane-4,8-dione has a molecular weight of 172.18 g/mol, XLogP of 0.99, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-1,3-dioxocane-4,8-dione is sourced from PubChem (CID 154262703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).