1,7-diethyl-4,4,8,8-tetramethyl-3,5-dioxabicyclo[5.1.0]octane-2,6-dione

C14H22O4 — CID 70869397

IUPAC1,7-diethyl-4,4,8,8-tetramethyl-3,5-dioxabicyclo[5.1.0]octane-2,6-dione
SMILESCCC12C(=O)OC(C)(C)OC(=O)C1(CC)C2(C)C
InChIInChI=1S/C14H22O4/c1-7-13-9(15)17-12(5,6)18-10(16)14(13,8-2)11(13,3)4/h7-8H2,1-6H3
InChIKeyNSGWDDDIZDAHAN-UHFFFAOYSA-N
MW254.33 g/mol
LogP2.66
Rot. Bonds2

About 1,7-diethyl-4,4,8,8-tetramethyl-3,5-dioxabicyclo[5.1.0]octane-2,6-dione

1,7-diethyl-4,4,8,8-tetramethyl-3,5-dioxabicyclo[5.1.0]octane-2,6-dione (PubChem CID 70869397) has the molecular formula C14H22O4 and a molecular weight of 254.33 g/mol. Its IUPAC name is 1,7-diethyl-4,4,8,8-tetramethyl-3,5-dioxabicyclo[5.1.0]octane-2,6-dione.

Molecular Properties

Compound Name1,7-diethyl-4,4,8,8-tetramethyl-3,5-dioxabicyclo[5.1.0]octane-2,6-dione
PubChem CID70869397
Molecular FormulaC14H22O4
Molecular Weight254.33 g/mol
Exact Mass254.15
IUPAC Name1,7-diethyl-4,4,8,8-tetramethyl-3,5-dioxabicyclo[5.1.0]octane-2,6-dione
SMILESCCC12C(=O)OC(C)(C)OC(=O)C1(CC)C2(C)C
InChIInChI=1S/C14H22O4/c1-7-13-9(15)17-12(5,6)18-10(16)14(13,8-2)11(13,3)4/h7-8H2,1-6H3
InChIKeyNSGWDDDIZDAHAN-UHFFFAOYSA-N
XLogP2.66
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.33
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1,7-diethyl-4,4,8,8-tetramethyl-3,5-dioxabicyclo[5.1.0]octane-2,6-dione?
The IUPAC name of 1,7-diethyl-4,4,8,8-tetramethyl-3,5-dioxabicyclo[5.1.0]octane-2,6-dione (CID 70869397) is 1,7-diethyl-4,4,8,8-tetramethyl-3,5-dioxabicyclo[5.1.0]octane-2,6-dione.
What is the SMILES notation for 1,7-diethyl-4,4,8,8-tetramethyl-3,5-dioxabicyclo[5.1.0]octane-2,6-dione?
The canonical SMILES for 1,7-diethyl-4,4,8,8-tetramethyl-3,5-dioxabicyclo[5.1.0]octane-2,6-dione is CCC12C(=O)OC(C)(C)OC(=O)C1(CC)C2(C)C.
What is the InChIKey of 1,7-diethyl-4,4,8,8-tetramethyl-3,5-dioxabicyclo[5.1.0]octane-2,6-dione?
The InChIKey is NSGWDDDIZDAHAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22O4/c1-7-13-9(15)17-12(5,6)18-10(16)14(13,8-2)11(13,3)4/h7-8H2,1-6H3.
What are the key properties of 1,7-diethyl-4,4,8,8-tetramethyl-3,5-dioxabicyclo[5.1.0]octane-2,6-dione?
1,7-diethyl-4,4,8,8-tetramethyl-3,5-dioxabicyclo[5.1.0]octane-2,6-dione has a molecular weight of 254.33 g/mol, XLogP of 2.66, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,7-diethyl-4,4,8,8-tetramethyl-3,5-dioxabicyclo[5.1.0]octane-2,6-dione is sourced from PubChem (CID 70869397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).