2,6-dimethylhept-3-yne;methane;1-(3-methylbut-1-ynyl)-1-propan-2-ylcyclopropane;2,5,5,6-tetramethylhept-3-yne;2,5,6-trimethylhept-3-yne

C46H92 — CID 160941416

IUPAC2,6-dimethylhept-3-yne;methane;1-(3-methylbut-1-ynyl)-1-propan-2-ylcyclopropane;2,5,5,6-tetramethylhept-3-yne;2,5,6-trimethylhept-3-yne
SMILESC.C.C.C.C.CC(C)C#CC(C)(C)C(C)C.CC(C)C#CC(C)C(C)C.CC(C)C#CC1(C(C)C)CC1.CC(C)C#CCC(C)C
InChIInChI=1S/C11H18.C11H20.C10H18.C9H16.5CH4/c1-9(2)5-6-11(7-8-11)10(3)4;1-9(2)7-8-11(5,6)10(3)4;1-8(2)6-7-10(5)9(3)4;1-8(2)6-5-7-9(3)4;;;;;/h9-10H,7-8H2,1-4H3;9-10H,1-6H3;8-10H,1-5H3;8-9H,6H2,1-4H3;5*1H4
InChIKeySUOAOGZBPPUUBA-UHFFFAOYSA-N
MW645.24 g/mol
LogP15.22
Rot. Bonds4

About 2,6-dimethylhept-3-yne;methane;1-(3-methylbut-1-ynyl)-1-propan-2-ylcyclopropane;2,5,5,6-tetramethylhept-3-yne;2,5,6-trimethylhept-3-yne

2,6-dimethylhept-3-yne;methane;1-(3-methylbut-1-ynyl)-1-propan-2-ylcyclopropane;2,5,5,6-tetramethylhept-3-yne;2,5,6-trimethylhept-3-yne (PubChem CID 160941416) has the molecular formula C46H92 and a molecular weight of 645.24 g/mol. Its IUPAC name is 2,6-dimethylhept-3-yne;methane;1-(3-methylbut-1-ynyl)-1-propan-2-ylcyclopropane;2,5,5,6-tetramethylhept-3-yne;2,5,6-trimethylhept-3-yne.

Molecular Properties

Compound Name2,6-dimethylhept-3-yne;methane;1-(3-methylbut-1-ynyl)-1-propan-2-ylcyclopropane;2,5,5,6-tetramethylhept-3-yne;2,5,6-trimethylhept-3-yne
PubChem CID160941416
Molecular FormulaC46H92
Molecular Weight645.24 g/mol
Exact Mass644.72
IUPAC Name2,6-dimethylhept-3-yne;methane;1-(3-methylbut-1-ynyl)-1-propan-2-ylcyclopropane;2,5,5,6-tetramethylhept-3-yne;2,5,6-trimethylhept-3-yne
SMILESC.C.C.C.C.CC(C)C#CC(C)(C)C(C)C.CC(C)C#CC(C)C(C)C.CC(C)C#CC1(C(C)C)CC1.CC(C)C#CCC(C)C
InChIInChI=1S/C11H18.C11H20.C10H18.C9H16.5CH4/c1-9(2)5-6-11(7-8-11)10(3)4;1-9(2)7-8-11(5,6)10(3)4;1-8(2)6-7-10(5)9(3)4;1-8(2)6-5-7-9(3)4;;;;;/h9-10H,7-8H2,1-4H3;9-10H,1-6H3;8-10H,1-5H3;8-9H,6H2,1-4H3;5*1H4
InChIKeySUOAOGZBPPUUBA-UHFFFAOYSA-N
XLogP15.22
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500645.24
LogP ≤ 515.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 2,6-dimethylhept-3-yne;methane;1-(3-methylbut-1-ynyl)-1-propan-2-ylcyclopropane;2,5,5,6-tetramethylhept-3-yne;2,5,6-trimethylhept-3-yne with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2,6-dimethylhept-3-yne;methane;1-(3-methylbut-1-ynyl)-1-propan-2-ylcyclopropane;2,5,5,6-tetramethylhept-3-yne;2,5,6-trimethylhept-3-yne?
The IUPAC name of 2,6-dimethylhept-3-yne;methane;1-(3-methylbut-1-ynyl)-1-propan-2-ylcyclopropane;2,5,5,6-tetramethylhept-3-yne;2,5,6-trimethylhept-3-yne (CID 160941416) is 2,6-dimethylhept-3-yne;methane;1-(3-methylbut-1-ynyl)-1-propan-2-ylcyclopropane;2,5,5,6-tetramethylhept-3-yne;2,5,6-trimethylhept-3-yne.
What is the SMILES notation for 2,6-dimethylhept-3-yne;methane;1-(3-methylbut-1-ynyl)-1-propan-2-ylcyclopropane;2,5,5,6-tetramethylhept-3-yne;2,5,6-trimethylhept-3-yne?
The canonical SMILES for 2,6-dimethylhept-3-yne;methane;1-(3-methylbut-1-ynyl)-1-propan-2-ylcyclopropane;2,5,5,6-tetramethylhept-3-yne;2,5,6-trimethylhept-3-yne is C.C.C.C.C.CC(C)C#CC(C)(C)C(C)C.CC(C)C#CC(C)C(C)C.CC(C)C#CC1(C(C)C)CC1.CC(C)C#CCC(C)C.
What is the InChIKey of 2,6-dimethylhept-3-yne;methane;1-(3-methylbut-1-ynyl)-1-propan-2-ylcyclopropane;2,5,5,6-tetramethylhept-3-yne;2,5,6-trimethylhept-3-yne?
The InChIKey is SUOAOGZBPPUUBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18.C11H20.C10H18.C9H16.5CH4/c1-9(2)5-6-11(7-8-11)10(3)4;1-9(2)7-8-11(5,6)10(3)4;1-8(2)6-7-10(5)9(3)4;1-8(2)6-5-7-9(3)4;;;;;/h9-10H,7-8H2,1-4H3;9-10H,1-6H3;8-10H,1-5H3;8-9H,6H2,1-4H3;5*1H4.
What are the key properties of 2,6-dimethylhept-3-yne;methane;1-(3-methylbut-1-ynyl)-1-propan-2-ylcyclopropane;2,5,5,6-tetramethylhept-3-yne;2,5,6-trimethylhept-3-yne?
2,6-dimethylhept-3-yne;methane;1-(3-methylbut-1-ynyl)-1-propan-2-ylcyclopropane;2,5,5,6-tetramethylhept-3-yne;2,5,6-trimethylhept-3-yne has a molecular weight of 645.24 g/mol, XLogP of 15.22, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dimethylhept-3-yne;methane;1-(3-methylbut-1-ynyl)-1-propan-2-ylcyclopropane;2,5,5,6-tetramethylhept-3-yne;2,5,6-trimethylhept-3-yne is sourced from PubChem (CID 160941416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).