4,5-dimethyl-6-propoxyheptane-1,2-diol

C12H26O3 — CID 174670129

IUPAC4,5-dimethyl-6-propoxyheptane-1,2-diol
SMILESCCCOC(C)C(C)C(C)CC(O)CO
InChIInChI=1S/C12H26O3/c1-5-6-15-11(4)10(3)9(2)7-12(14)8-13/h9-14H,5-8H2,1-4H3
InChIKeyZLRCUZIKNIJSDD-UHFFFAOYSA-N
MW218.34 g/mol
LogP1.82
Rot. Bonds8

About 4,5-dimethyl-6-propoxyheptane-1,2-diol

4,5-dimethyl-6-propoxyheptane-1,2-diol (PubChem CID 174670129) has the molecular formula C12H26O3 and a molecular weight of 218.34 g/mol. Its IUPAC name is 4,5-dimethyl-6-propoxyheptane-1,2-diol.

Molecular Properties

Compound Name4,5-dimethyl-6-propoxyheptane-1,2-diol
PubChem CID174670129
Molecular FormulaC12H26O3
Molecular Weight218.34 g/mol
Exact Mass218.19
IUPAC Name4,5-dimethyl-6-propoxyheptane-1,2-diol
SMILESCCCOC(C)C(C)C(C)CC(O)CO
InChIInChI=1S/C12H26O3/c1-5-6-15-11(4)10(3)9(2)7-12(14)8-13/h9-14H,5-8H2,1-4H3
InChIKeyZLRCUZIKNIJSDD-UHFFFAOYSA-N
XLogP1.82
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.34
LogP ≤ 51.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

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2-[2-[2-[2-(2-propoxypropoxy)propoxy]propoxy]propoxy]propan-1-ol
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1-propoxypropane-1,2,3-triol
CID 19757638
1-(1-hydroxypropan-2-yloxy)-4-propoxyhexan-2-ol
CID 174990741
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CID 14291300
2-(2-hydroxyethoxy)propane-1,1-diol
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3-propylperoxypropane-1,2-diol
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Frequently Asked Questions

What is the IUPAC name of 4,5-dimethyl-6-propoxyheptane-1,2-diol?
The IUPAC name of 4,5-dimethyl-6-propoxyheptane-1,2-diol (CID 174670129) is 4,5-dimethyl-6-propoxyheptane-1,2-diol.
What is the SMILES notation for 4,5-dimethyl-6-propoxyheptane-1,2-diol?
The canonical SMILES for 4,5-dimethyl-6-propoxyheptane-1,2-diol is CCCOC(C)C(C)C(C)CC(O)CO.
What is the InChIKey of 4,5-dimethyl-6-propoxyheptane-1,2-diol?
The InChIKey is ZLRCUZIKNIJSDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H26O3/c1-5-6-15-11(4)10(3)9(2)7-12(14)8-13/h9-14H,5-8H2,1-4H3.
What are the key properties of 4,5-dimethyl-6-propoxyheptane-1,2-diol?
4,5-dimethyl-6-propoxyheptane-1,2-diol has a molecular weight of 218.34 g/mol, XLogP of 1.82, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dimethyl-6-propoxyheptane-1,2-diol is sourced from PubChem (CID 174670129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).