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

C11H24O4 — CID 20554568

IUPAC2-[(5-hydroxy-3-methylpentoxy)methyl]-2-methylpropane-1,3-diol
SMILESCC(CCO)CCOCC(C)(CO)CO
InChIInChI=1S/C11H24O4/c1-10(3-5-12)4-6-15-9-11(2,7-13)8-14/h10,12-14H,3-9H2,1-2H3
InChIKeyDVMJZSJEWXAQBX-UHFFFAOYSA-N
MW220.31 g/mol
LogP0.40
Rot. Bonds9

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

2-[(5-hydroxy-3-methylpentoxy)methyl]-2-methylpropane-1,3-diol (PubChem CID 20554568) has the molecular formula C11H24O4 and a molecular weight of 220.31 g/mol. Its IUPAC name is 2-[(5-hydroxy-3-methylpentoxy)methyl]-2-methylpropane-1,3-diol.

Molecular Properties

Compound Name2-[(5-hydroxy-3-methylpentoxy)methyl]-2-methylpropane-1,3-diol
PubChem CID20554568
Molecular FormulaC11H24O4
Molecular Weight220.31 g/mol
Exact Mass220.17
IUPAC Name2-[(5-hydroxy-3-methylpentoxy)methyl]-2-methylpropane-1,3-diol
SMILESCC(CCO)CCOCC(C)(CO)CO
InChIInChI=1S/C11H24O4/c1-10(3-5-12)4-6-15-9-11(2,7-13)8-14/h10,12-14H,3-9H2,1-2H3
InChIKeyDVMJZSJEWXAQBX-UHFFFAOYSA-N
XLogP0.40
TPSA69.92 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.31
LogP ≤ 50.40
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-[(5-hydroxy-3-methylpentoxy)methyl]-2-methylpropane-1,3-diol?
The IUPAC name of 2-[(5-hydroxy-3-methylpentoxy)methyl]-2-methylpropane-1,3-diol (CID 20554568) is 2-[(5-hydroxy-3-methylpentoxy)methyl]-2-methylpropane-1,3-diol.
What is the SMILES notation for 2-[(5-hydroxy-3-methylpentoxy)methyl]-2-methylpropane-1,3-diol?
The canonical SMILES for 2-[(5-hydroxy-3-methylpentoxy)methyl]-2-methylpropane-1,3-diol is CC(CCO)CCOCC(C)(CO)CO.
What is the InChIKey of 2-[(5-hydroxy-3-methylpentoxy)methyl]-2-methylpropane-1,3-diol?
The InChIKey is DVMJZSJEWXAQBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H24O4/c1-10(3-5-12)4-6-15-9-11(2,7-13)8-14/h10,12-14H,3-9H2,1-2H3.
What are the key properties of 2-[(5-hydroxy-3-methylpentoxy)methyl]-2-methylpropane-1,3-diol?
2-[(5-hydroxy-3-methylpentoxy)methyl]-2-methylpropane-1,3-diol has a molecular weight of 220.31 g/mol, XLogP of 0.40, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-hydroxy-3-methylpentoxy)methyl]-2-methylpropane-1,3-diol is sourced from PubChem (CID 20554568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).