2-ethyl-2-[(5-hydroxy-3-methylpentoxy)methyl]propane-1,3-diol

C12H26O4 — CID 20554574

IUPAC2-ethyl-2-[(5-hydroxy-3-methylpentoxy)methyl]propane-1,3-diol
SMILESCCC(CO)(CO)COCCC(C)CCO
InChIInChI=1S/C12H26O4/c1-3-12(8-14,9-15)10-16-7-5-11(2)4-6-13/h11,13-15H,3-10H2,1-2H3
InChIKeyMLEIFPJPXODPLP-UHFFFAOYSA-N
MW234.34 g/mol
LogP0.79
Rot. Bonds10

About 2-ethyl-2-[(5-hydroxy-3-methylpentoxy)methyl]propane-1,3-diol

2-ethyl-2-[(5-hydroxy-3-methylpentoxy)methyl]propane-1,3-diol (PubChem CID 20554574) has the molecular formula C12H26O4 and a molecular weight of 234.34 g/mol. Its IUPAC name is 2-ethyl-2-[(5-hydroxy-3-methylpentoxy)methyl]propane-1,3-diol.

Molecular Properties

Compound Name2-ethyl-2-[(5-hydroxy-3-methylpentoxy)methyl]propane-1,3-diol
PubChem CID20554574
Molecular FormulaC12H26O4
Molecular Weight234.34 g/mol
Exact Mass234.18
IUPAC Name2-ethyl-2-[(5-hydroxy-3-methylpentoxy)methyl]propane-1,3-diol
SMILESCCC(CO)(CO)COCCC(C)CCO
InChIInChI=1S/C12H26O4/c1-3-12(8-14,9-15)10-16-7-5-11(2)4-6-13/h11,13-15H,3-10H2,1-2H3
InChIKeyMLEIFPJPXODPLP-UHFFFAOYSA-N
XLogP0.79
TPSA69.92 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.34
LogP ≤ 50.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-2-[(5-hydroxy-3-methylpentoxy)methyl]propane-1,3-diol?
The IUPAC name of 2-ethyl-2-[(5-hydroxy-3-methylpentoxy)methyl]propane-1,3-diol (CID 20554574) is 2-ethyl-2-[(5-hydroxy-3-methylpentoxy)methyl]propane-1,3-diol.
What is the SMILES notation for 2-ethyl-2-[(5-hydroxy-3-methylpentoxy)methyl]propane-1,3-diol?
The canonical SMILES for 2-ethyl-2-[(5-hydroxy-3-methylpentoxy)methyl]propane-1,3-diol is CCC(CO)(CO)COCCC(C)CCO.
What is the InChIKey of 2-ethyl-2-[(5-hydroxy-3-methylpentoxy)methyl]propane-1,3-diol?
The InChIKey is MLEIFPJPXODPLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H26O4/c1-3-12(8-14,9-15)10-16-7-5-11(2)4-6-13/h11,13-15H,3-10H2,1-2H3.
What are the key properties of 2-ethyl-2-[(5-hydroxy-3-methylpentoxy)methyl]propane-1,3-diol?
2-ethyl-2-[(5-hydroxy-3-methylpentoxy)methyl]propane-1,3-diol has a molecular weight of 234.34 g/mol, XLogP of 0.79, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-2-[(5-hydroxy-3-methylpentoxy)methyl]propane-1,3-diol is sourced from PubChem (CID 20554574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).