2-methyloct-3-yne-2,5-diol

C9H16O2 — CID 86219889

IUPAC2-methyloct-3-yne-2,5-diol
SMILESCCCC(O)C#CC(C)(C)O
InChIInChI=1S/C9H16O2/c1-4-5-8(10)6-7-9(2,3)11/h8,10-11H,4-5H2,1-3H3
InChIKeyXQYFBISMSFSZFB-UHFFFAOYSA-N
MW156.22 g/mol
LogP0.92
Rot. Bonds2

About 2-methyloct-3-yne-2,5-diol

2-methyloct-3-yne-2,5-diol (PubChem CID 86219889) has the molecular formula C9H16O2 and a molecular weight of 156.22 g/mol. Its IUPAC name is 2-methyloct-3-yne-2,5-diol.

Molecular Properties

Compound Name2-methyloct-3-yne-2,5-diol
PubChem CID86219889
Molecular FormulaC9H16O2
Molecular Weight156.22 g/mol
Exact Mass156.12
IUPAC Name2-methyloct-3-yne-2,5-diol
SMILESCCCC(O)C#CC(C)(C)O
InChIInChI=1S/C9H16O2/c1-4-5-8(10)6-7-9(2,3)11/h8,10-11H,4-5H2,1-3H3
InChIKeyXQYFBISMSFSZFB-UHFFFAOYSA-N
XLogP0.92
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.22
LogP ≤ 50.92
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-methyloct-3-yne-2,5-diol?
The IUPAC name of 2-methyloct-3-yne-2,5-diol (CID 86219889) is 2-methyloct-3-yne-2,5-diol.
What is the SMILES notation for 2-methyloct-3-yne-2,5-diol?
The canonical SMILES for 2-methyloct-3-yne-2,5-diol is CCCC(O)C#CC(C)(C)O.
What is the InChIKey of 2-methyloct-3-yne-2,5-diol?
The InChIKey is XQYFBISMSFSZFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O2/c1-4-5-8(10)6-7-9(2,3)11/h8,10-11H,4-5H2,1-3H3.
What are the key properties of 2-methyloct-3-yne-2,5-diol?
2-methyloct-3-yne-2,5-diol has a molecular weight of 156.22 g/mol, XLogP of 0.92, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyloct-3-yne-2,5-diol is sourced from PubChem (CID 86219889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).