6-methyl-6-(2-methylhept-4-yn-2-yloxy)hept-3-yne

C16H26O — CID 56636485

IUPAC6-methyl-6-(2-methylhept-4-yn-2-yloxy)hept-3-yne
SMILESCCC#CCC(C)(C)OC(C)(C)CC#CCC
InChIInChI=1S/C16H26O/c1-7-9-11-13-15(3,4)17-16(5,6)14-12-10-8-2/h7-8,13-14H2,1-6H3
InChIKeyQVIWSXXZYSHIMY-UHFFFAOYSA-N
MW234.38 g/mol
LogP4.17
Rot. Bonds4

About 6-methyl-6-(2-methylhept-4-yn-2-yloxy)hept-3-yne

6-methyl-6-(2-methylhept-4-yn-2-yloxy)hept-3-yne (PubChem CID 56636485) has the molecular formula C16H26O and a molecular weight of 234.38 g/mol. Its IUPAC name is 6-methyl-6-(2-methylhept-4-yn-2-yloxy)hept-3-yne.

Molecular Properties

Compound Name6-methyl-6-(2-methylhept-4-yn-2-yloxy)hept-3-yne
PubChem CID56636485
Molecular FormulaC16H26O
Molecular Weight234.38 g/mol
Exact Mass234.20
IUPAC Name6-methyl-6-(2-methylhept-4-yn-2-yloxy)hept-3-yne
SMILESCCC#CCC(C)(C)OC(C)(C)CC#CCC
InChIInChI=1S/C16H26O/c1-7-9-11-13-15(3,4)17-16(5,6)14-12-10-8-2/h7-8,13-14H2,1-6H3
InChIKeyQVIWSXXZYSHIMY-UHFFFAOYSA-N
XLogP4.17
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.38
LogP ≤ 54.17
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 6-methyl-6-(2-methylhept-4-yn-2-yloxy)hept-3-yne?
The IUPAC name of 6-methyl-6-(2-methylhept-4-yn-2-yloxy)hept-3-yne (CID 56636485) is 6-methyl-6-(2-methylhept-4-yn-2-yloxy)hept-3-yne.
What is the SMILES notation for 6-methyl-6-(2-methylhept-4-yn-2-yloxy)hept-3-yne?
The canonical SMILES for 6-methyl-6-(2-methylhept-4-yn-2-yloxy)hept-3-yne is CCC#CCC(C)(C)OC(C)(C)CC#CCC.
What is the InChIKey of 6-methyl-6-(2-methylhept-4-yn-2-yloxy)hept-3-yne?
The InChIKey is QVIWSXXZYSHIMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26O/c1-7-9-11-13-15(3,4)17-16(5,6)14-12-10-8-2/h7-8,13-14H2,1-6H3.
What are the key properties of 6-methyl-6-(2-methylhept-4-yn-2-yloxy)hept-3-yne?
6-methyl-6-(2-methylhept-4-yn-2-yloxy)hept-3-yne has a molecular weight of 234.38 g/mol, XLogP of 4.17, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-6-(2-methylhept-4-yn-2-yloxy)hept-3-yne is sourced from PubChem (CID 56636485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).