3-ethynyl-3-methoxyhept-1-yne

C10H14O — CID 134931197

IUPAC3-ethynyl-3-methoxyhept-1-yne
SMILESC#CC(C#C)(CCCC)OC
InChIInChI=1S/C10H14O/c1-5-8-9-10(6-2,7-3)11-4/h2-3H,5,8-9H2,1,4H3
InChIKeyYAHUDZSXBUAACN-UHFFFAOYSA-N
MW150.22 g/mol
LogP1.83
Rot. Bonds4

About 3-ethynyl-3-methoxyhept-1-yne

3-ethynyl-3-methoxyhept-1-yne (PubChem CID 134931197) has the molecular formula C10H14O and a molecular weight of 150.22 g/mol. Its IUPAC name is 3-ethynyl-3-methoxyhept-1-yne.

Molecular Properties

Compound Name3-ethynyl-3-methoxyhept-1-yne
PubChem CID134931197
Molecular FormulaC10H14O
Molecular Weight150.22 g/mol
Exact Mass150.10
IUPAC Name3-ethynyl-3-methoxyhept-1-yne
SMILESC#CC(C#C)(CCCC)OC
InChIInChI=1S/C10H14O/c1-5-8-9-10(6-2,7-3)11-4/h2-3H,5,8-9H2,1,4H3
InChIKeyYAHUDZSXBUAACN-UHFFFAOYSA-N
XLogP1.83
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500150.22
LogP ≤ 51.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 3-ethynyl-3-methoxyhept-1-yne?
The IUPAC name of 3-ethynyl-3-methoxyhept-1-yne (CID 134931197) is 3-ethynyl-3-methoxyhept-1-yne.
What is the SMILES notation for 3-ethynyl-3-methoxyhept-1-yne?
The canonical SMILES for 3-ethynyl-3-methoxyhept-1-yne is C#CC(C#C)(CCCC)OC.
What is the InChIKey of 3-ethynyl-3-methoxyhept-1-yne?
The InChIKey is YAHUDZSXBUAACN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O/c1-5-8-9-10(6-2,7-3)11-4/h2-3H,5,8-9H2,1,4H3.
What are the key properties of 3-ethynyl-3-methoxyhept-1-yne?
3-ethynyl-3-methoxyhept-1-yne has a molecular weight of 150.22 g/mol, XLogP of 1.83, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethynyl-3-methoxyhept-1-yne is sourced from PubChem (CID 134931197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).