2-butoxy-1-methoxypentane-2,4-diol

C10H22O4 — CID 56987322

IUPAC2-butoxy-1-methoxypentane-2,4-diol
SMILESCCCCOC(O)(COC)CC(C)O
InChIInChI=1S/C10H22O4/c1-4-5-6-14-10(12,8-13-3)7-9(2)11/h9,11-12H,4-8H2,1-3H3
InChIKeyKEHOMJJBHUXLHH-UHFFFAOYSA-N
MW206.28 g/mol
LogP0.91
Rot. Bonds8

About 2-butoxy-1-methoxypentane-2,4-diol

2-butoxy-1-methoxypentane-2,4-diol (PubChem CID 56987322) has the molecular formula C10H22O4 and a molecular weight of 206.28 g/mol. Its IUPAC name is 2-butoxy-1-methoxypentane-2,4-diol.

Molecular Properties

Compound Name2-butoxy-1-methoxypentane-2,4-diol
PubChem CID56987322
Molecular FormulaC10H22O4
Molecular Weight206.28 g/mol
Exact Mass206.15
IUPAC Name2-butoxy-1-methoxypentane-2,4-diol
SMILESCCCCOC(O)(COC)CC(C)O
InChIInChI=1S/C10H22O4/c1-4-5-6-14-10(12,8-13-3)7-9(2)11/h9,11-12H,4-8H2,1-3H3
InChIKeyKEHOMJJBHUXLHH-UHFFFAOYSA-N
XLogP0.91
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.28
LogP ≤ 50.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-butoxy-1-methoxypentane-2,4-diol?
The IUPAC name of 2-butoxy-1-methoxypentane-2,4-diol (CID 56987322) is 2-butoxy-1-methoxypentane-2,4-diol.
What is the SMILES notation for 2-butoxy-1-methoxypentane-2,4-diol?
The canonical SMILES for 2-butoxy-1-methoxypentane-2,4-diol is CCCCOC(O)(COC)CC(C)O.
What is the InChIKey of 2-butoxy-1-methoxypentane-2,4-diol?
The InChIKey is KEHOMJJBHUXLHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H22O4/c1-4-5-6-14-10(12,8-13-3)7-9(2)11/h9,11-12H,4-8H2,1-3H3.
What are the key properties of 2-butoxy-1-methoxypentane-2,4-diol?
2-butoxy-1-methoxypentane-2,4-diol has a molecular weight of 206.28 g/mol, XLogP of 0.91, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butoxy-1-methoxypentane-2,4-diol is sourced from PubChem (CID 56987322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).