6,6,7-trimethyloct-1-yne-3,5-dione

C11H16O2 — CID 161141262

IUPAC6,6,7-trimethyloct-1-yne-3,5-dione
SMILESC#CC(=O)CC(=O)C(C)(C)C(C)C
InChIInChI=1S/C11H16O2/c1-6-9(12)7-10(13)11(4,5)8(2)3/h1,8H,7H2,2-5H3
InChIKeyUNLZODQUIYZZHA-UHFFFAOYSA-N
MW180.25 g/mol
LogP1.83
Rot. Bonds4

About 6,6,7-trimethyloct-1-yne-3,5-dione

6,6,7-trimethyloct-1-yne-3,5-dione (PubChem CID 161141262) has the molecular formula C11H16O2 and a molecular weight of 180.25 g/mol. Its IUPAC name is 6,6,7-trimethyloct-1-yne-3,5-dione.

Molecular Properties

Compound Name6,6,7-trimethyloct-1-yne-3,5-dione
PubChem CID161141262
Molecular FormulaC11H16O2
Molecular Weight180.25 g/mol
Exact Mass180.12
IUPAC Name6,6,7-trimethyloct-1-yne-3,5-dione
SMILESC#CC(=O)CC(=O)C(C)(C)C(C)C
InChIInChI=1S/C11H16O2/c1-6-9(12)7-10(13)11(4,5)8(2)3/h1,8H,7H2,2-5H3
InChIKeyUNLZODQUIYZZHA-UHFFFAOYSA-N
XLogP1.83
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.25
LogP ≤ 51.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6,6,7-trimethyloct-1-yne-3,5-dione?
The IUPAC name of 6,6,7-trimethyloct-1-yne-3,5-dione (CID 161141262) is 6,6,7-trimethyloct-1-yne-3,5-dione.
What is the SMILES notation for 6,6,7-trimethyloct-1-yne-3,5-dione?
The canonical SMILES for 6,6,7-trimethyloct-1-yne-3,5-dione is C#CC(=O)CC(=O)C(C)(C)C(C)C.
What is the InChIKey of 6,6,7-trimethyloct-1-yne-3,5-dione?
The InChIKey is UNLZODQUIYZZHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O2/c1-6-9(12)7-10(13)11(4,5)8(2)3/h1,8H,7H2,2-5H3.
What are the key properties of 6,6,7-trimethyloct-1-yne-3,5-dione?
6,6,7-trimethyloct-1-yne-3,5-dione has a molecular weight of 180.25 g/mol, XLogP of 1.83, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6,6,7-trimethyloct-1-yne-3,5-dione is sourced from PubChem (CID 161141262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).