6-ethyl-3-methyloct-2-en-4-yne-1,6-diol

C11H18O2 — CID 3019832

IUPAC6-ethyl-3-methyloct-2-en-4-yne-1,6-diol
SMILESCCC(O)(C#CC(C)=CCO)CC
InChIInChI=1S/C11H18O2/c1-4-11(13,5-2)8-6-10(3)7-9-12/h7,12-13H,4-5,9H2,1-3H3
InChIKeyOVHYGGOAWKXJLR-UHFFFAOYSA-N
MW182.26 g/mol
LogP1.48
Rot. Bonds3

About 6-ethyl-3-methyloct-2-en-4-yne-1,6-diol

6-ethyl-3-methyloct-2-en-4-yne-1,6-diol (PubChem CID 3019832) has the molecular formula C11H18O2 and a molecular weight of 182.26 g/mol. Its IUPAC name is 6-ethyl-3-methyloct-2-en-4-yne-1,6-diol.

Molecular Properties

Compound Name6-ethyl-3-methyloct-2-en-4-yne-1,6-diol
PubChem CID3019832
Molecular FormulaC11H18O2
Molecular Weight182.26 g/mol
Exact Mass182.13
IUPAC Name6-ethyl-3-methyloct-2-en-4-yne-1,6-diol
SMILESCCC(O)(C#CC(C)=CCO)CC
InChIInChI=1S/C11H18O2/c1-4-11(13,5-2)8-6-10(3)7-9-12/h7,12-13H,4-5,9H2,1-3H3
InChIKeyOVHYGGOAWKXJLR-UHFFFAOYSA-N
XLogP1.48
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.26
LogP ≤ 51.48
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-3-methyloct-2-en-4-yne-1,6-diol?
The IUPAC name of 6-ethyl-3-methyloct-2-en-4-yne-1,6-diol (CID 3019832) is 6-ethyl-3-methyloct-2-en-4-yne-1,6-diol.
What is the SMILES notation for 6-ethyl-3-methyloct-2-en-4-yne-1,6-diol?
The canonical SMILES for 6-ethyl-3-methyloct-2-en-4-yne-1,6-diol is CCC(O)(C#CC(C)=CCO)CC.
What is the InChIKey of 6-ethyl-3-methyloct-2-en-4-yne-1,6-diol?
The InChIKey is OVHYGGOAWKXJLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O2/c1-4-11(13,5-2)8-6-10(3)7-9-12/h7,12-13H,4-5,9H2,1-3H3.
What are the key properties of 6-ethyl-3-methyloct-2-en-4-yne-1,6-diol?
6-ethyl-3-methyloct-2-en-4-yne-1,6-diol has a molecular weight of 182.26 g/mol, XLogP of 1.48, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethyl-3-methyloct-2-en-4-yne-1,6-diol is sourced from PubChem (CID 3019832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).