2,7-dimethyloct-3-yne-2,5-diol

C10H18O2 — CID 102249503

IUPAC2,7-dimethyloct-3-yne-2,5-diol
SMILESCC(C)CC(O)C#CC(C)(C)O
InChIInChI=1S/C10H18O2/c1-8(2)7-9(11)5-6-10(3,4)12/h8-9,11-12H,7H2,1-4H3
InChIKeyNVWQQEUSBOYUIC-UHFFFAOYSA-N
MW170.25 g/mol
LogP1.17
Rot. Bonds2

About 2,7-dimethyloct-3-yne-2,5-diol

2,7-dimethyloct-3-yne-2,5-diol (PubChem CID 102249503) has the molecular formula C10H18O2 and a molecular weight of 170.25 g/mol. Its IUPAC name is 2,7-dimethyloct-3-yne-2,5-diol.

Molecular Properties

Compound Name2,7-dimethyloct-3-yne-2,5-diol
PubChem CID102249503
Molecular FormulaC10H18O2
Molecular Weight170.25 g/mol
Exact Mass170.13
IUPAC Name2,7-dimethyloct-3-yne-2,5-diol
SMILESCC(C)CC(O)C#CC(C)(C)O
InChIInChI=1S/C10H18O2/c1-8(2)7-9(11)5-6-10(3,4)12/h8-9,11-12H,7H2,1-4H3
InChIKeyNVWQQEUSBOYUIC-UHFFFAOYSA-N
XLogP1.17
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.25
LogP ≤ 51.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,7-dimethyloct-3-yne-2,5-diol?
The IUPAC name of 2,7-dimethyloct-3-yne-2,5-diol (CID 102249503) is 2,7-dimethyloct-3-yne-2,5-diol.
What is the SMILES notation for 2,7-dimethyloct-3-yne-2,5-diol?
The canonical SMILES for 2,7-dimethyloct-3-yne-2,5-diol is CC(C)CC(O)C#CC(C)(C)O.
What is the InChIKey of 2,7-dimethyloct-3-yne-2,5-diol?
The InChIKey is NVWQQEUSBOYUIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O2/c1-8(2)7-9(11)5-6-10(3,4)12/h8-9,11-12H,7H2,1-4H3.
What are the key properties of 2,7-dimethyloct-3-yne-2,5-diol?
2,7-dimethyloct-3-yne-2,5-diol has a molecular weight of 170.25 g/mol, XLogP of 1.17, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,7-dimethyloct-3-yne-2,5-diol is sourced from PubChem (CID 102249503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).