6-ethoxy-6-methylhept-1-en-4-yn-3-ol

C10H16O2 — CID 86245864

IUPAC6-ethoxy-6-methylhept-1-en-4-yn-3-ol
SMILESC=CC(O)C#CC(C)(C)OCC
InChIInChI=1S/C10H16O2/c1-5-9(11)7-8-10(3,4)12-6-2/h5,9,11H,1,6H2,2-4H3
InChIKeyQIFQNQLNNHETFA-UHFFFAOYSA-N
MW168.24 g/mol
LogP1.35
Rot. Bonds3

About 6-ethoxy-6-methylhept-1-en-4-yn-3-ol

6-ethoxy-6-methylhept-1-en-4-yn-3-ol (PubChem CID 86245864) has the molecular formula C10H16O2 and a molecular weight of 168.24 g/mol. Its IUPAC name is 6-ethoxy-6-methylhept-1-en-4-yn-3-ol.

Molecular Properties

Compound Name6-ethoxy-6-methylhept-1-en-4-yn-3-ol
PubChem CID86245864
Molecular FormulaC10H16O2
Molecular Weight168.24 g/mol
Exact Mass168.12
IUPAC Name6-ethoxy-6-methylhept-1-en-4-yn-3-ol
SMILESC=CC(O)C#CC(C)(C)OCC
InChIInChI=1S/C10H16O2/c1-5-9(11)7-8-10(3,4)12-6-2/h5,9,11H,1,6H2,2-4H3
InChIKeyQIFQNQLNNHETFA-UHFFFAOYSA-N
XLogP1.35
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.24
LogP ≤ 51.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-ethoxy-6-methylhept-1-en-4-yn-3-ol?
The IUPAC name of 6-ethoxy-6-methylhept-1-en-4-yn-3-ol (CID 86245864) is 6-ethoxy-6-methylhept-1-en-4-yn-3-ol.
What is the SMILES notation for 6-ethoxy-6-methylhept-1-en-4-yn-3-ol?
The canonical SMILES for 6-ethoxy-6-methylhept-1-en-4-yn-3-ol is C=CC(O)C#CC(C)(C)OCC.
What is the InChIKey of 6-ethoxy-6-methylhept-1-en-4-yn-3-ol?
The InChIKey is QIFQNQLNNHETFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16O2/c1-5-9(11)7-8-10(3,4)12-6-2/h5,9,11H,1,6H2,2-4H3.
What are the key properties of 6-ethoxy-6-methylhept-1-en-4-yn-3-ol?
6-ethoxy-6-methylhept-1-en-4-yn-3-ol has a molecular weight of 168.24 g/mol, XLogP of 1.35, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethoxy-6-methylhept-1-en-4-yn-3-ol is sourced from PubChem (CID 86245864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).