4,7-dibutyl-4,7-diethyl-2,9-dioxadispiro[4.0.46.45]tetradecane-1,10-dione

C24H40O4 — CID 59902153

IUPAC4,7-dibutyl-4,7-diethyl-2,9-dioxadispiro[4.0.46.45]tetradecane-1,10-dione
SMILESCCCCC1(CC)COC(=O)C12CCCCC21C(=O)OCC1(CC)CCCC
InChIInChI=1S/C24H40O4/c1-5-9-13-21(7-3)17-27-19(25)23(21)15-11-12-16-24(23)20(26)28-18-22(24,8-4)14-10-6-2/h5-18H2,1-4H3
InChIKeyMISLGUVKASLGQP-UHFFFAOYSA-N
MW392.58 g/mol
LogP5.82
Rot. Bonds8

About 4,7-dibutyl-4,7-diethyl-2,9-dioxadispiro[4.0.46.45]tetradecane-1,10-dione

4,7-dibutyl-4,7-diethyl-2,9-dioxadispiro[4.0.46.45]tetradecane-1,10-dione (PubChem CID 59902153) has the molecular formula C24H40O4 and a molecular weight of 392.58 g/mol. Its IUPAC name is 4,7-dibutyl-4,7-diethyl-2,9-dioxadispiro[4.0.46.45]tetradecane-1,10-dione.

Molecular Properties

Compound Name4,7-dibutyl-4,7-diethyl-2,9-dioxadispiro[4.0.46.45]tetradecane-1,10-dione
PubChem CID59902153
Molecular FormulaC24H40O4
Molecular Weight392.58 g/mol
Exact Mass392.29
IUPAC Name4,7-dibutyl-4,7-diethyl-2,9-dioxadispiro[4.0.46.45]tetradecane-1,10-dione
SMILESCCCCC1(CC)COC(=O)C12CCCCC21C(=O)OCC1(CC)CCCC
InChIInChI=1S/C24H40O4/c1-5-9-13-21(7-3)17-27-19(25)23(21)15-11-12-16-24(23)20(26)28-18-22(24,8-4)14-10-6-2/h5-18H2,1-4H3
InChIKeyMISLGUVKASLGQP-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 4,7-dibutyl-4,7-diethyl-2,9-dioxadispiro[4.0.46.45]tetradecane-1,10-dione?
The IUPAC name of 4,7-dibutyl-4,7-diethyl-2,9-dioxadispiro[4.0.46.45]tetradecane-1,10-dione (CID 59902153) is 4,7-dibutyl-4,7-diethyl-2,9-dioxadispiro[4.0.46.45]tetradecane-1,10-dione.
What is the SMILES notation for 4,7-dibutyl-4,7-diethyl-2,9-dioxadispiro[4.0.46.45]tetradecane-1,10-dione?
The canonical SMILES for 4,7-dibutyl-4,7-diethyl-2,9-dioxadispiro[4.0.46.45]tetradecane-1,10-dione is CCCCC1(CC)COC(=O)C12CCCCC21C(=O)OCC1(CC)CCCC.
What is the InChIKey of 4,7-dibutyl-4,7-diethyl-2,9-dioxadispiro[4.0.46.45]tetradecane-1,10-dione?
The InChIKey is MISLGUVKASLGQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H40O4/c1-5-9-13-21(7-3)17-27-19(25)23(21)15-11-12-16-24(23)20(26)28-18-22(24,8-4)14-10-6-2/h5-18H2,1-4H3.
What are the key properties of 4,7-dibutyl-4,7-diethyl-2,9-dioxadispiro[4.0.46.45]tetradecane-1,10-dione?
4,7-dibutyl-4,7-diethyl-2,9-dioxadispiro[4.0.46.45]tetradecane-1,10-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 4,7-dibutyl-4,7-diethyl-2,9-dioxadispiro[4.0.46.45]tetradecane-1,10-dione is sourced from PubChem (CID 59902153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).