[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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Related Compounds

[3-hydroxy-2-(hydroxymethyl)-2-methylpropyl] octadecanoate
CID 6455786
[3-hydroxy-2-(hydroxymethyl)-2-methylpropyl] octanoate
CID 54006493
[2-(hydroxymethyl)-3-(3-hydroxyoctanoyloxy)-2-methylpropyl] 3-hydroxyoctanoate
CID 101287128
(1-ethoxy-1-oxopropan-2-yl) 3,3-dimethylheptanoate
CID 88989143
methyl 3,3-dimethylhenicosanoate
CID 575395
(2-butyl-2-methyloctyl) tetradecanoate
CID 138503941
(2-butyl-2-methyloctyl) hexadecanoate
CID 138503948
[3-hydroxy-2-(7-hydroxyheptanoyloxymethyl)-2-methylpropyl] 7-hydroxyheptanoate
CID 101287126
[(2S)-butan-2-yl] 3,3-dimethyloctanoate
CID 124660433
[3-[3-[3-(dimethylamino)propylsulfanylcarbonyl-[3-[3-(3,3-dimethylheptanoyloxy)-2-(3,3-dimethylheptanoyloxymethyl)-2-methylpropoxy]-3-oxopropyl]amino]propanoyloxymethyl]-4-(3,3-dimethylheptanoyloxy)-3-methylbutyl] 3,3-dimethylheptanoate
CID 168884675
[2-methyl-3-pentadecanoyloxy-2-(pentadecanoyloxymethyl)propyl] pentadecanoate
CID 102240326
pentyl 3,3-dimethyl-5-propoxypentanoate
CID 153309901

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).