3-[3-[1,3-bis[3-cyclobutyl-2-(2,3-dihydroxypropoxy)propoxy]propan-2-yloxy]-2-methylpropoxy]propane-1,2-diol

C30H58O12 — CID 146342702

IUPAC3-[3-[1,3-bis[3-cyclobutyl-2-(2,3-dihydroxypropoxy)propoxy]propan-2-yloxy]-2-methylpropoxy]propane-1,2-diol
SMILESCC(COCC(O)CO)COC(COCC(CC1CCC1)OCC(O)CO)COCC(CC1CCC1)OCC(O)CO
InChIInChI=1S/C30H58O12/c1-22(13-37-15-25(34)10-31)14-40-30(20-38-18-28(8-23-4-2-5-23)41-16-26(35)11-32)21-39-19-29(9-24-6-3-7-24)42-17-27(36)12-33/h22-36H,2-21H2,1H3
InChIKeyOOWXQPWVQRYAIJ-UHFFFAOYSA-N
MW610.78 g/mol
LogP0.27
Rot. Bonds28

About 3-[3-[1,3-bis[3-cyclobutyl-2-(2,3-dihydroxypropoxy)propoxy]propan-2-yloxy]-2-methylpropoxy]propane-1,2-diol

3-[3-[1,3-bis[3-cyclobutyl-2-(2,3-dihydroxypropoxy)propoxy]propan-2-yloxy]-2-methylpropoxy]propane-1,2-diol (PubChem CID 146342702) has the molecular formula C30H58O12 and a molecular weight of 610.78 g/mol. Its IUPAC name is 3-[3-[1,3-bis[3-cyclobutyl-2-(2,3-dihydroxypropoxy)propoxy]propan-2-yloxy]-2-methylpropoxy]propane-1,2-diol.

Molecular Properties

Compound Name3-[3-[1,3-bis[3-cyclobutyl-2-(2,3-dihydroxypropoxy)propoxy]propan-2-yloxy]-2-methylpropoxy]propane-1,2-diol
PubChem CID146342702
Molecular FormulaC30H58O12
Molecular Weight610.78 g/mol
Exact Mass610.39
IUPAC Name3-[3-[1,3-bis[3-cyclobutyl-2-(2,3-dihydroxypropoxy)propoxy]propan-2-yloxy]-2-methylpropoxy]propane-1,2-diol
SMILESCC(COCC(O)CO)COC(COCC(CC1CCC1)OCC(O)CO)COCC(CC1CCC1)OCC(O)CO
InChIInChI=1S/C30H58O12/c1-22(13-37-15-25(34)10-31)14-40-30(20-38-18-28(8-23-4-2-5-23)41-16-26(35)11-32)21-39-19-29(9-24-6-3-7-24)42-17-27(36)12-33/h22-36H,2-21H2,1H3
InChIKeyOOWXQPWVQRYAIJ-UHFFFAOYSA-N
XLogP0.27
TPSA176.76 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds28
Heavy Atoms42
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500610.78
LogP ≤ 50.27
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[1,3-bis[3-cyclobutyl-2-(2,3-dihydroxypropoxy)propoxy]propan-2-yloxy]-2-methylpropoxy]propane-1,2-diol?
The IUPAC name of 3-[3-[1,3-bis[3-cyclobutyl-2-(2,3-dihydroxypropoxy)propoxy]propan-2-yloxy]-2-methylpropoxy]propane-1,2-diol (CID 146342702) is 3-[3-[1,3-bis[3-cyclobutyl-2-(2,3-dihydroxypropoxy)propoxy]propan-2-yloxy]-2-methylpropoxy]propane-1,2-diol.
What is the SMILES notation for 3-[3-[1,3-bis[3-cyclobutyl-2-(2,3-dihydroxypropoxy)propoxy]propan-2-yloxy]-2-methylpropoxy]propane-1,2-diol?
The canonical SMILES for 3-[3-[1,3-bis[3-cyclobutyl-2-(2,3-dihydroxypropoxy)propoxy]propan-2-yloxy]-2-methylpropoxy]propane-1,2-diol is CC(COCC(O)CO)COC(COCC(CC1CCC1)OCC(O)CO)COCC(CC1CCC1)OCC(O)CO.
What is the InChIKey of 3-[3-[1,3-bis[3-cyclobutyl-2-(2,3-dihydroxypropoxy)propoxy]propan-2-yloxy]-2-methylpropoxy]propane-1,2-diol?
The InChIKey is OOWXQPWVQRYAIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H58O12/c1-22(13-37-15-25(34)10-31)14-40-30(20-38-18-28(8-23-4-2-5-23)41-16-26(35)11-32)21-39-19-29(9-24-6-3-7-24)42-17-27(36)12-33/h22-36H,2-21H2,1H3.
What are the key properties of 3-[3-[1,3-bis[3-cyclobutyl-2-(2,3-dihydroxypropoxy)propoxy]propan-2-yloxy]-2-methylpropoxy]propane-1,2-diol?
3-[3-[1,3-bis[3-cyclobutyl-2-(2,3-dihydroxypropoxy)propoxy]propan-2-yloxy]-2-methylpropoxy]propane-1,2-diol has a molecular weight of 610.78 g/mol, XLogP of 0.27, 28 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[1,3-bis[3-cyclobutyl-2-(2,3-dihydroxypropoxy)propoxy]propan-2-yloxy]-2-methylpropoxy]propane-1,2-diol is sourced from PubChem (CID 146342702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).