3,3,6-trimethylhept-1-yne

C10H18 — CID 54515763

IUPAC3,3,6-trimethylhept-1-yne
SMILESC#CC(C)(C)CCC(C)C
InChIInChI=1S/C10H18/c1-6-10(4,5)8-7-9(2)3/h1,9H,7-8H2,2-5H3
InChIKeyCPJCSGNJXXSWEH-UHFFFAOYSA-N
MW138.25 g/mol
LogP3.08
Rot. Bonds3

About 3,3,6-trimethylhept-1-yne

3,3,6-trimethylhept-1-yne (PubChem CID 54515763) has the molecular formula C10H18 and a molecular weight of 138.25 g/mol. Its IUPAC name is 3,3,6-trimethylhept-1-yne.

Molecular Properties

Compound Name3,3,6-trimethylhept-1-yne
PubChem CID54515763
Molecular FormulaC10H18
Molecular Weight138.25 g/mol
Exact Mass138.14
IUPAC Name3,3,6-trimethylhept-1-yne
SMILESC#CC(C)(C)CCC(C)C
InChIInChI=1S/C10H18/c1-6-10(4,5)8-7-9(2)3/h1,9H,7-8H2,2-5H3
InChIKeyCPJCSGNJXXSWEH-UHFFFAOYSA-N
XLogP3.08
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500138.25
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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 3,3,6-trimethylhept-1-yne?
The IUPAC name of 3,3,6-trimethylhept-1-yne (CID 54515763) is 3,3,6-trimethylhept-1-yne.
What is the SMILES notation for 3,3,6-trimethylhept-1-yne?
The canonical SMILES for 3,3,6-trimethylhept-1-yne is C#CC(C)(C)CCC(C)C.
What is the InChIKey of 3,3,6-trimethylhept-1-yne?
The InChIKey is CPJCSGNJXXSWEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18/c1-6-10(4,5)8-7-9(2)3/h1,9H,7-8H2,2-5H3.
What are the key properties of 3,3,6-trimethylhept-1-yne?
3,3,6-trimethylhept-1-yne has a molecular weight of 138.25 g/mol, XLogP of 3.08, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,6-trimethylhept-1-yne is sourced from PubChem (CID 54515763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).