2-[1-[3-hydroxy-2-(hydroxymethyl)-2-methylpropoxy]butoxymethyl]-2-methylpropane-1,3-diol

C14H30O6 — CID 162183284

IUPAC2-[1-[3-hydroxy-2-(hydroxymethyl)-2-methylpropoxy]butoxymethyl]-2-methylpropane-1,3-diol
SMILESCCCC(OCC(C)(CO)CO)OCC(C)(CO)CO
InChIInChI=1S/C14H30O6/c1-4-5-12(19-10-13(2,6-15)7-16)20-11-14(3,8-17)9-18/h12,15-18H,4-11H2,1-3H3
InChIKeyAOYVWDBBSKBSLQ-UHFFFAOYSA-N
MW294.39 g/mol
LogP0.13
Rot. Bonds12

About 2-[1-[3-hydroxy-2-(hydroxymethyl)-2-methylpropoxy]butoxymethyl]-2-methylpropane-1,3-diol

2-[1-[3-hydroxy-2-(hydroxymethyl)-2-methylpropoxy]butoxymethyl]-2-methylpropane-1,3-diol (PubChem CID 162183284) has the molecular formula C14H30O6 and a molecular weight of 294.39 g/mol. Its IUPAC name is 2-[1-[3-hydroxy-2-(hydroxymethyl)-2-methylpropoxy]butoxymethyl]-2-methylpropane-1,3-diol.

Molecular Properties

Compound Name2-[1-[3-hydroxy-2-(hydroxymethyl)-2-methylpropoxy]butoxymethyl]-2-methylpropane-1,3-diol
PubChem CID162183284
Molecular FormulaC14H30O6
Molecular Weight294.39 g/mol
Exact Mass294.20
IUPAC Name2-[1-[3-hydroxy-2-(hydroxymethyl)-2-methylpropoxy]butoxymethyl]-2-methylpropane-1,3-diol
SMILESCCCC(OCC(C)(CO)CO)OCC(C)(CO)CO
InChIInChI=1S/C14H30O6/c1-4-5-12(19-10-13(2,6-15)7-16)20-11-14(3,8-17)9-18/h12,15-18H,4-11H2,1-3H3
InChIKeyAOYVWDBBSKBSLQ-UHFFFAOYSA-N
XLogP0.13
TPSA99.38 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.39
LogP ≤ 50.13
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[3-hydroxy-2-(hydroxymethyl)-2-methylpropoxy]butoxymethyl]-2-methylpropane-1,3-diol?
The IUPAC name of 2-[1-[3-hydroxy-2-(hydroxymethyl)-2-methylpropoxy]butoxymethyl]-2-methylpropane-1,3-diol (CID 162183284) is 2-[1-[3-hydroxy-2-(hydroxymethyl)-2-methylpropoxy]butoxymethyl]-2-methylpropane-1,3-diol.
What is the SMILES notation for 2-[1-[3-hydroxy-2-(hydroxymethyl)-2-methylpropoxy]butoxymethyl]-2-methylpropane-1,3-diol?
The canonical SMILES for 2-[1-[3-hydroxy-2-(hydroxymethyl)-2-methylpropoxy]butoxymethyl]-2-methylpropane-1,3-diol is CCCC(OCC(C)(CO)CO)OCC(C)(CO)CO.
What is the InChIKey of 2-[1-[3-hydroxy-2-(hydroxymethyl)-2-methylpropoxy]butoxymethyl]-2-methylpropane-1,3-diol?
The InChIKey is AOYVWDBBSKBSLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H30O6/c1-4-5-12(19-10-13(2,6-15)7-16)20-11-14(3,8-17)9-18/h12,15-18H,4-11H2,1-3H3.
What are the key properties of 2-[1-[3-hydroxy-2-(hydroxymethyl)-2-methylpropoxy]butoxymethyl]-2-methylpropane-1,3-diol?
2-[1-[3-hydroxy-2-(hydroxymethyl)-2-methylpropoxy]butoxymethyl]-2-methylpropane-1,3-diol has a molecular weight of 294.39 g/mol, XLogP of 0.13, 12 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[3-hydroxy-2-(hydroxymethyl)-2-methylpropoxy]butoxymethyl]-2-methylpropane-1,3-diol is sourced from PubChem (CID 162183284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).