[3-(3-hydroxy-2,2-dimethylpropoxy)-2,2-dimethylpropyl] 3-hydroxy-2,2-dimethylpropanoate

C15H30O5 — CID 21116186

IUPAC[3-(3-hydroxy-2,2-dimethylpropoxy)-2,2-dimethylpropyl] 3-hydroxy-2,2-dimethylpropanoate
SMILESCC(C)(CO)COCC(C)(C)COC(=O)C(C)(C)CO
InChIInChI=1S/C15H30O5/c1-13(2,7-16)9-19-10-14(3,4)11-20-12(18)15(5,6)8-17/h16-17H,7-11H2,1-6H3
InChIKeyXHOPMGIFBYBADV-UHFFFAOYSA-N
MW290.40 g/mol
LogP1.61
Rot. Bonds9

About [3-(3-hydroxy-2,2-dimethylpropoxy)-2,2-dimethylpropyl] 3-hydroxy-2,2-dimethylpropanoate

[3-(3-hydroxy-2,2-dimethylpropoxy)-2,2-dimethylpropyl] 3-hydroxy-2,2-dimethylpropanoate (PubChem CID 21116186) has the molecular formula C15H30O5 and a molecular weight of 290.40 g/mol. Its IUPAC name is [3-(3-hydroxy-2,2-dimethylpropoxy)-2,2-dimethylpropyl] 3-hydroxy-2,2-dimethylpropanoate.

Molecular Properties

Compound Name[3-(3-hydroxy-2,2-dimethylpropoxy)-2,2-dimethylpropyl] 3-hydroxy-2,2-dimethylpropanoate
PubChem CID21116186
Molecular FormulaC15H30O5
Molecular Weight290.40 g/mol
Exact Mass290.21
IUPAC Name[3-(3-hydroxy-2,2-dimethylpropoxy)-2,2-dimethylpropyl] 3-hydroxy-2,2-dimethylpropanoate
SMILESCC(C)(CO)COCC(C)(C)COC(=O)C(C)(C)CO
InChIInChI=1S/C15H30O5/c1-13(2,7-16)9-19-10-14(3,4)11-20-12(18)15(5,6)8-17/h16-17H,7-11H2,1-6H3
InChIKeyXHOPMGIFBYBADV-UHFFFAOYSA-N
XLogP1.61
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.40
LogP ≤ 51.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [3-(3-hydroxy-2,2-dimethylpropoxy)-2,2-dimethylpropyl] 3-hydroxy-2,2-dimethylpropanoate?
The IUPAC name of [3-(3-hydroxy-2,2-dimethylpropoxy)-2,2-dimethylpropyl] 3-hydroxy-2,2-dimethylpropanoate (CID 21116186) is [3-(3-hydroxy-2,2-dimethylpropoxy)-2,2-dimethylpropyl] 3-hydroxy-2,2-dimethylpropanoate.
What is the SMILES notation for [3-(3-hydroxy-2,2-dimethylpropoxy)-2,2-dimethylpropyl] 3-hydroxy-2,2-dimethylpropanoate?
The canonical SMILES for [3-(3-hydroxy-2,2-dimethylpropoxy)-2,2-dimethylpropyl] 3-hydroxy-2,2-dimethylpropanoate is CC(C)(CO)COCC(C)(C)COC(=O)C(C)(C)CO.
What is the InChIKey of [3-(3-hydroxy-2,2-dimethylpropoxy)-2,2-dimethylpropyl] 3-hydroxy-2,2-dimethylpropanoate?
The InChIKey is XHOPMGIFBYBADV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H30O5/c1-13(2,7-16)9-19-10-14(3,4)11-20-12(18)15(5,6)8-17/h16-17H,7-11H2,1-6H3.
What are the key properties of [3-(3-hydroxy-2,2-dimethylpropoxy)-2,2-dimethylpropyl] 3-hydroxy-2,2-dimethylpropanoate?
[3-(3-hydroxy-2,2-dimethylpropoxy)-2,2-dimethylpropyl] 3-hydroxy-2,2-dimethylpropanoate has a molecular weight of 290.40 g/mol, XLogP of 1.61, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(3-hydroxy-2,2-dimethylpropoxy)-2,2-dimethylpropyl] 3-hydroxy-2,2-dimethylpropanoate is sourced from PubChem (CID 21116186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).