3,6-dimethyloctan-3-ol

C10H22O — CID 9027

IUPAC3,6-dimethyloctan-3-ol
SMILESCCC(C)CCC(C)(O)CC
InChIInChI=1S/C10H22O/c1-5-9(3)7-8-10(4,11)6-2/h9,11H,5-8H2,1-4H3
InChIKeyNPHCXUPGMINOPP-UHFFFAOYSA-N
MW158.28 g/mol
LogP2.97
Rot. Bonds5

About 3,6-dimethyloctan-3-ol

3,6-dimethyloctan-3-ol (PubChem CID 9027) has the molecular formula C10H22O and a molecular weight of 158.28 g/mol. Its IUPAC name is 3,6-dimethyloctan-3-ol.

Molecular Properties

Compound Name3,6-dimethyloctan-3-ol
PubChem CID9027
Molecular FormulaC10H22O
Molecular Weight158.28 g/mol
Exact Mass158.17
IUPAC Name3,6-dimethyloctan-3-ol
SMILESCCC(C)CCC(C)(O)CC
InChIInChI=1S/C10H22O/c1-5-9(3)7-8-10(4,11)6-2/h9,11H,5-8H2,1-4H3
InChIKeyNPHCXUPGMINOPP-UHFFFAOYSA-N
XLogP2.97
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.28
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3,6-dimethyloctan-3-ol?
The IUPAC name of 3,6-dimethyloctan-3-ol (CID 9027) is 3,6-dimethyloctan-3-ol.
What is the SMILES notation for 3,6-dimethyloctan-3-ol?
The canonical SMILES for 3,6-dimethyloctan-3-ol is CCC(C)CCC(C)(O)CC.
What is the InChIKey of 3,6-dimethyloctan-3-ol?
The InChIKey is NPHCXUPGMINOPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H22O/c1-5-9(3)7-8-10(4,11)6-2/h9,11H,5-8H2,1-4H3.
What are the key properties of 3,6-dimethyloctan-3-ol?
3,6-dimethyloctan-3-ol has a molecular weight of 158.28 g/mol, XLogP of 2.97, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-dimethyloctan-3-ol is sourced from PubChem (CID 9027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).