4,5,6-trimethylhept-2-yne

C10H18 — CID 123613876

IUPAC4,5,6-trimethylhept-2-yne
SMILESCC#CC(C)C(C)C(C)C
InChIInChI=1S/C10H18/c1-6-7-9(4)10(5)8(2)3/h8-10H,1-5H3
InChIKeyILHCCWKUIYHJGU-UHFFFAOYSA-N
MW138.25 g/mol
LogP2.94
Rot. Bonds2

About 4,5,6-trimethylhept-2-yne

4,5,6-trimethylhept-2-yne (PubChem CID 123613876) has the molecular formula C10H18 and a molecular weight of 138.25 g/mol. Its IUPAC name is 4,5,6-trimethylhept-2-yne.

Molecular Properties

Compound Name4,5,6-trimethylhept-2-yne
PubChem CID123613876
Molecular FormulaC10H18
Molecular Weight138.25 g/mol
Exact Mass138.14
IUPAC Name4,5,6-trimethylhept-2-yne
SMILESCC#CC(C)C(C)C(C)C
InChIInChI=1S/C10H18/c1-6-7-9(4)10(5)8(2)3/h8-10H,1-5H3
InChIKeyILHCCWKUIYHJGU-UHFFFAOYSA-N
XLogP2.94
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500138.25
LogP ≤ 52.94
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 4,5,6-trimethylhept-2-yne?
The IUPAC name of 4,5,6-trimethylhept-2-yne (CID 123613876) is 4,5,6-trimethylhept-2-yne.
What is the SMILES notation for 4,5,6-trimethylhept-2-yne?
The canonical SMILES for 4,5,6-trimethylhept-2-yne is CC#CC(C)C(C)C(C)C.
What is the InChIKey of 4,5,6-trimethylhept-2-yne?
The InChIKey is ILHCCWKUIYHJGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18/c1-6-7-9(4)10(5)8(2)3/h8-10H,1-5H3.
What are the key properties of 4,5,6-trimethylhept-2-yne?
4,5,6-trimethylhept-2-yne has a molecular weight of 138.25 g/mol, XLogP of 2.94, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5,6-trimethylhept-2-yne is sourced from PubChem (CID 123613876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).