7-methoxy-2,2,5-trimethylhept-3-yne

C11H20O — CID 170609119

IUPAC7-methoxy-2,2,5-trimethylhept-3-yne
SMILESCOCCC(C)C#CC(C)(C)C
InChIInChI=1S/C11H20O/c1-10(7-9-12-5)6-8-11(2,3)4/h10H,7,9H2,1-5H3
InChIKeyMYPLEVUWCWIDRH-UHFFFAOYSA-N
MW168.28 g/mol
LogP2.71
Rot. Bonds3

About 7-methoxy-2,2,5-trimethylhept-3-yne

7-methoxy-2,2,5-trimethylhept-3-yne (PubChem CID 170609119) has the molecular formula C11H20O and a molecular weight of 168.28 g/mol. Its IUPAC name is 7-methoxy-2,2,5-trimethylhept-3-yne.

Molecular Properties

Compound Name7-methoxy-2,2,5-trimethylhept-3-yne
PubChem CID170609119
Molecular FormulaC11H20O
Molecular Weight168.28 g/mol
Exact Mass168.15
IUPAC Name7-methoxy-2,2,5-trimethylhept-3-yne
SMILESCOCCC(C)C#CC(C)(C)C
InChIInChI=1S/C11H20O/c1-10(7-9-12-5)6-8-11(2,3)4/h10H,7,9H2,1-5H3
InChIKeyMYPLEVUWCWIDRH-UHFFFAOYSA-N
XLogP2.71
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.28
LogP ≤ 52.71
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 7-methoxy-2,2,5-trimethylhept-3-yne?
The IUPAC name of 7-methoxy-2,2,5-trimethylhept-3-yne (CID 170609119) is 7-methoxy-2,2,5-trimethylhept-3-yne.
What is the SMILES notation for 7-methoxy-2,2,5-trimethylhept-3-yne?
The canonical SMILES for 7-methoxy-2,2,5-trimethylhept-3-yne is COCCC(C)C#CC(C)(C)C.
What is the InChIKey of 7-methoxy-2,2,5-trimethylhept-3-yne?
The InChIKey is MYPLEVUWCWIDRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20O/c1-10(7-9-12-5)6-8-11(2,3)4/h10H,7,9H2,1-5H3.
What are the key properties of 7-methoxy-2,2,5-trimethylhept-3-yne?
7-methoxy-2,2,5-trimethylhept-3-yne has a molecular weight of 168.28 g/mol, XLogP of 2.71, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methoxy-2,2,5-trimethylhept-3-yne is sourced from PubChem (CID 170609119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).