6-ethyl-2-methyloct-4-yne-3,6-diol

C11H20O2 — CID 59944596

IUPAC6-ethyl-2-methyloct-4-yne-3,6-diol
SMILESCCC(O)(C#CC(O)C(C)C)CC
InChIInChI=1S/C11H20O2/c1-5-11(13,6-2)8-7-10(12)9(3)4/h9-10,12-13H,5-6H2,1-4H3
InChIKeyOXCMGIZMFVOXGZ-UHFFFAOYSA-N
MW184.28 g/mol
LogP1.56
Rot. Bonds3

About 6-ethyl-2-methyloct-4-yne-3,6-diol

6-ethyl-2-methyloct-4-yne-3,6-diol (PubChem CID 59944596) has the molecular formula C11H20O2 and a molecular weight of 184.28 g/mol. Its IUPAC name is 6-ethyl-2-methyloct-4-yne-3,6-diol.

Molecular Properties

Compound Name6-ethyl-2-methyloct-4-yne-3,6-diol
PubChem CID59944596
Molecular FormulaC11H20O2
Molecular Weight184.28 g/mol
Exact Mass184.15
IUPAC Name6-ethyl-2-methyloct-4-yne-3,6-diol
SMILESCCC(O)(C#CC(O)C(C)C)CC
InChIInChI=1S/C11H20O2/c1-5-11(13,6-2)8-7-10(12)9(3)4/h9-10,12-13H,5-6H2,1-4H3
InChIKeyOXCMGIZMFVOXGZ-UHFFFAOYSA-N
XLogP1.56
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.28
LogP ≤ 51.56
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 6-ethyl-2-methyloct-4-yne-3,6-diol?
The IUPAC name of 6-ethyl-2-methyloct-4-yne-3,6-diol (CID 59944596) is 6-ethyl-2-methyloct-4-yne-3,6-diol.
What is the SMILES notation for 6-ethyl-2-methyloct-4-yne-3,6-diol?
The canonical SMILES for 6-ethyl-2-methyloct-4-yne-3,6-diol is CCC(O)(C#CC(O)C(C)C)CC.
What is the InChIKey of 6-ethyl-2-methyloct-4-yne-3,6-diol?
The InChIKey is OXCMGIZMFVOXGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20O2/c1-5-11(13,6-2)8-7-10(12)9(3)4/h9-10,12-13H,5-6H2,1-4H3.
What are the key properties of 6-ethyl-2-methyloct-4-yne-3,6-diol?
6-ethyl-2-methyloct-4-yne-3,6-diol has a molecular weight of 184.28 g/mol, XLogP of 1.56, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethyl-2-methyloct-4-yne-3,6-diol is sourced from PubChem (CID 59944596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).