5,5-dimethyloct-1-en-7-yn-3-yl acetate

C12H18O2 — CID 100963438

IUPAC5,5-dimethyloct-1-en-7-yn-3-yl acetate
SMILESC#CCC(C)(C)CC(C=C)OC(C)=O
InChIInChI=1S/C12H18O2/c1-6-8-12(4,5)9-11(7-2)14-10(3)13/h1,7,11H,2,8-9H2,3-5H3
InChIKeyFXIJQFDBDLQCNX-UHFFFAOYSA-N
MW194.27 g/mol
LogP2.54
Rot. Bonds5

About 5,5-dimethyloct-1-en-7-yn-3-yl acetate

5,5-dimethyloct-1-en-7-yn-3-yl acetate (PubChem CID 100963438) has the molecular formula C12H18O2 and a molecular weight of 194.27 g/mol. Its IUPAC name is 5,5-dimethyloct-1-en-7-yn-3-yl acetate.

Molecular Properties

Compound Name5,5-dimethyloct-1-en-7-yn-3-yl acetate
PubChem CID100963438
Molecular FormulaC12H18O2
Molecular Weight194.27 g/mol
Exact Mass194.13
IUPAC Name5,5-dimethyloct-1-en-7-yn-3-yl acetate
SMILESC#CCC(C)(C)CC(C=C)OC(C)=O
InChIInChI=1S/C12H18O2/c1-6-8-12(4,5)9-11(7-2)14-10(3)13/h1,7,11H,2,8-9H2,3-5H3
InChIKeyFXIJQFDBDLQCNX-UHFFFAOYSA-N
XLogP2.54
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.27
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5,5-dimethyloct-1-en-7-yn-3-yl acetate?
The IUPAC name of 5,5-dimethyloct-1-en-7-yn-3-yl acetate (CID 100963438) is 5,5-dimethyloct-1-en-7-yn-3-yl acetate.
What is the SMILES notation for 5,5-dimethyloct-1-en-7-yn-3-yl acetate?
The canonical SMILES for 5,5-dimethyloct-1-en-7-yn-3-yl acetate is C#CCC(C)(C)CC(C=C)OC(C)=O.
What is the InChIKey of 5,5-dimethyloct-1-en-7-yn-3-yl acetate?
The InChIKey is FXIJQFDBDLQCNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O2/c1-6-8-12(4,5)9-11(7-2)14-10(3)13/h1,7,11H,2,8-9H2,3-5H3.
What are the key properties of 5,5-dimethyloct-1-en-7-yn-3-yl acetate?
5,5-dimethyloct-1-en-7-yn-3-yl acetate has a molecular weight of 194.27 g/mol, XLogP of 2.54, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-dimethyloct-1-en-7-yn-3-yl acetate is sourced from PubChem (CID 100963438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).