[2-(3,3-dimethylheptanoyloxymethyl)-3-hydroxy-2-methylpropyl] 3,3-dimethylheptanoate

C23H44O5 — CID 169057613

IUPAC[2-(3,3-dimethylheptanoyloxymethyl)-3-hydroxy-2-methylpropyl] 3,3-dimethylheptanoate
SMILESCCCCC(C)(C)CC(=O)OCC(C)(CO)COC(=O)CC(C)(C)CCCC
InChIInChI=1S/C23H44O5/c1-8-10-12-21(3,4)14-19(25)27-17-23(7,16-24)18-28-20(26)15-22(5,6)13-11-9-2/h24H,8-18H2,1-7H3
InChIKeyIJFJFDXTEUZTCZ-UHFFFAOYSA-N
MW400.60 g/mol
LogP5.28
Rot. Bonds15

About [2-(3,3-dimethylheptanoyloxymethyl)-3-hydroxy-2-methylpropyl] 3,3-dimethylheptanoate

[2-(3,3-dimethylheptanoyloxymethyl)-3-hydroxy-2-methylpropyl] 3,3-dimethylheptanoate (PubChem CID 169057613) has the molecular formula C23H44O5 and a molecular weight of 400.60 g/mol. Its IUPAC name is [2-(3,3-dimethylheptanoyloxymethyl)-3-hydroxy-2-methylpropyl] 3,3-dimethylheptanoate.

Molecular Properties

Compound Name[2-(3,3-dimethylheptanoyloxymethyl)-3-hydroxy-2-methylpropyl] 3,3-dimethylheptanoate
PubChem CID169057613
Molecular FormulaC23H44O5
Molecular Weight400.60 g/mol
Exact Mass400.32
IUPAC Name[2-(3,3-dimethylheptanoyloxymethyl)-3-hydroxy-2-methylpropyl] 3,3-dimethylheptanoate
SMILESCCCCC(C)(C)CC(=O)OCC(C)(CO)COC(=O)CC(C)(C)CCCC
InChIInChI=1S/C23H44O5/c1-8-10-12-21(3,4)14-19(25)27-17-23(7,16-24)18-28-20(26)15-22(5,6)13-11-9-2/h24H,8-18H2,1-7H3
InChIKeyIJFJFDXTEUZTCZ-UHFFFAOYSA-N
XLogP5.28
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.60
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-(3,3-dimethylheptanoyloxymethyl)-3-hydroxy-2-methylpropyl] 3,3-dimethylheptanoate?
The IUPAC name of [2-(3,3-dimethylheptanoyloxymethyl)-3-hydroxy-2-methylpropyl] 3,3-dimethylheptanoate (CID 169057613) is [2-(3,3-dimethylheptanoyloxymethyl)-3-hydroxy-2-methylpropyl] 3,3-dimethylheptanoate.
What is the SMILES notation for [2-(3,3-dimethylheptanoyloxymethyl)-3-hydroxy-2-methylpropyl] 3,3-dimethylheptanoate?
The canonical SMILES for [2-(3,3-dimethylheptanoyloxymethyl)-3-hydroxy-2-methylpropyl] 3,3-dimethylheptanoate is CCCCC(C)(C)CC(=O)OCC(C)(CO)COC(=O)CC(C)(C)CCCC.
What is the InChIKey of [2-(3,3-dimethylheptanoyloxymethyl)-3-hydroxy-2-methylpropyl] 3,3-dimethylheptanoate?
The InChIKey is IJFJFDXTEUZTCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H44O5/c1-8-10-12-21(3,4)14-19(25)27-17-23(7,16-24)18-28-20(26)15-22(5,6)13-11-9-2/h24H,8-18H2,1-7H3.
What are the key properties of [2-(3,3-dimethylheptanoyloxymethyl)-3-hydroxy-2-methylpropyl] 3,3-dimethylheptanoate?
[2-(3,3-dimethylheptanoyloxymethyl)-3-hydroxy-2-methylpropyl] 3,3-dimethylheptanoate has a molecular weight of 400.60 g/mol, XLogP of 5.28, 15 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3,3-dimethylheptanoyloxymethyl)-3-hydroxy-2-methylpropyl] 3,3-dimethylheptanoate is sourced from PubChem (CID 169057613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).