4,4,5,5-tetramethylocta-1,2-dien-6-yne

C12H18 — CID 57318558

IUPAC4,4,5,5-tetramethylocta-1,2-dien-6-yne
SMILESC=C=CC(C)(C)C(C)(C)C#CC
InChIInChI=1S/C12H18/c1-7-9-11(3,4)12(5,6)10-8-2/h9H,1H2,2-6H3
InChIKeyKYEWZOUDYJDNTF-UHFFFAOYSA-N
MW162.28 g/mol
LogP3.40
Rot. Bonds2

About 4,4,5,5-tetramethylocta-1,2-dien-6-yne

4,4,5,5-tetramethylocta-1,2-dien-6-yne (PubChem CID 57318558) has the molecular formula C12H18 and a molecular weight of 162.28 g/mol. Its IUPAC name is 4,4,5,5-tetramethylocta-1,2-dien-6-yne.

Molecular Properties

Compound Name4,4,5,5-tetramethylocta-1,2-dien-6-yne
PubChem CID57318558
Molecular FormulaC12H18
Molecular Weight162.28 g/mol
Exact Mass162.14
IUPAC Name4,4,5,5-tetramethylocta-1,2-dien-6-yne
SMILESC=C=CC(C)(C)C(C)(C)C#CC
InChIInChI=1S/C12H18/c1-7-9-11(3,4)12(5,6)10-8-2/h9H,1H2,2-6H3
InChIKeyKYEWZOUDYJDNTF-UHFFFAOYSA-N
XLogP3.40
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500162.28
LogP ≤ 53.40
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 4,4,5,5-tetramethylocta-1,2-dien-6-yne?
The IUPAC name of 4,4,5,5-tetramethylocta-1,2-dien-6-yne (CID 57318558) is 4,4,5,5-tetramethylocta-1,2-dien-6-yne.
What is the SMILES notation for 4,4,5,5-tetramethylocta-1,2-dien-6-yne?
The canonical SMILES for 4,4,5,5-tetramethylocta-1,2-dien-6-yne is C=C=CC(C)(C)C(C)(C)C#CC.
What is the InChIKey of 4,4,5,5-tetramethylocta-1,2-dien-6-yne?
The InChIKey is KYEWZOUDYJDNTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18/c1-7-9-11(3,4)12(5,6)10-8-2/h9H,1H2,2-6H3.
What are the key properties of 4,4,5,5-tetramethylocta-1,2-dien-6-yne?
4,4,5,5-tetramethylocta-1,2-dien-6-yne has a molecular weight of 162.28 g/mol, XLogP of 3.40, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,5,5-tetramethylocta-1,2-dien-6-yne is sourced from PubChem (CID 57318558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).