4,12-dibutyl-4,12-diethyl-2,10-dioxadispiro[4.2.48.25]tetradecane-3,11-dione

C24H40O4 — CID 20576444

IUPAC4,12-dibutyl-4,12-diethyl-2,10-dioxadispiro[4.2.48.25]tetradecane-3,11-dione
SMILESCCCCC1(CC)C(=O)OCC12CCC1(CC2)COC(=O)C1(CC)CCCC
InChIInChI=1S/C24H40O4/c1-5-9-11-23(7-3)19(25)27-17-21(23)13-15-22(16-14-21)18-28-20(26)24(22,8-4)12-10-6-2/h5-18H2,1-4H3
InChIKeyLDBRBDJRIZXOTJ-UHFFFAOYSA-N
MW392.58 g/mol
LogP5.82
Rot. Bonds8

About 4,12-dibutyl-4,12-diethyl-2,10-dioxadispiro[4.2.48.25]tetradecane-3,11-dione

4,12-dibutyl-4,12-diethyl-2,10-dioxadispiro[4.2.48.25]tetradecane-3,11-dione (PubChem CID 20576444) has the molecular formula C24H40O4 and a molecular weight of 392.58 g/mol. Its IUPAC name is 4,12-dibutyl-4,12-diethyl-2,10-dioxadispiro[4.2.48.25]tetradecane-3,11-dione.

Molecular Properties

Compound Name4,12-dibutyl-4,12-diethyl-2,10-dioxadispiro[4.2.48.25]tetradecane-3,11-dione
PubChem CID20576444
Molecular FormulaC24H40O4
Molecular Weight392.58 g/mol
Exact Mass392.29
IUPAC Name4,12-dibutyl-4,12-diethyl-2,10-dioxadispiro[4.2.48.25]tetradecane-3,11-dione
SMILESCCCCC1(CC)C(=O)OCC12CCC1(CC2)COC(=O)C1(CC)CCCC
InChIInChI=1S/C24H40O4/c1-5-9-11-23(7-3)19(25)27-17-21(23)13-15-22(16-14-21)18-28-20(26)24(22,8-4)12-10-6-2/h5-18H2,1-4H3
InChIKeyLDBRBDJRIZXOTJ-UHFFFAOYSA-N
XLogP5.82
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.58
LogP ≤ 55.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4,12-dibutyl-4,12-diethyl-2,10-dioxadispiro[4.2.48.25]tetradecane-3,11-dione?
The IUPAC name of 4,12-dibutyl-4,12-diethyl-2,10-dioxadispiro[4.2.48.25]tetradecane-3,11-dione (CID 20576444) is 4,12-dibutyl-4,12-diethyl-2,10-dioxadispiro[4.2.48.25]tetradecane-3,11-dione.
What is the SMILES notation for 4,12-dibutyl-4,12-diethyl-2,10-dioxadispiro[4.2.48.25]tetradecane-3,11-dione?
The canonical SMILES for 4,12-dibutyl-4,12-diethyl-2,10-dioxadispiro[4.2.48.25]tetradecane-3,11-dione is CCCCC1(CC)C(=O)OCC12CCC1(CC2)COC(=O)C1(CC)CCCC.
What is the InChIKey of 4,12-dibutyl-4,12-diethyl-2,10-dioxadispiro[4.2.48.25]tetradecane-3,11-dione?
The InChIKey is LDBRBDJRIZXOTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H40O4/c1-5-9-11-23(7-3)19(25)27-17-21(23)13-15-22(16-14-21)18-28-20(26)24(22,8-4)12-10-6-2/h5-18H2,1-4H3.
What are the key properties of 4,12-dibutyl-4,12-diethyl-2,10-dioxadispiro[4.2.48.25]tetradecane-3,11-dione?
4,12-dibutyl-4,12-diethyl-2,10-dioxadispiro[4.2.48.25]tetradecane-3,11-dione has a molecular weight of 392.58 g/mol, XLogP of 5.82, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,12-dibutyl-4,12-diethyl-2,10-dioxadispiro[4.2.48.25]tetradecane-3,11-dione is sourced from PubChem (CID 20576444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).