3-methylnon-8-en-1-yn-3-yl acetate

C12H18O2 — CID 122395883

IUPAC3-methylnon-8-en-1-yn-3-yl acetate
SMILESC#CC(C)(CCCCC=C)OC(C)=O
InChIInChI=1S/C12H18O2/c1-5-7-8-9-10-12(4,6-2)14-11(3)13/h2,5H,1,7-10H2,3-4H3
InChIKeyWFLSBMDVPZTXCC-UHFFFAOYSA-N
MW194.27 g/mol
LogP2.69
Rot. Bonds6

About 3-methylnon-8-en-1-yn-3-yl acetate

3-methylnon-8-en-1-yn-3-yl acetate (PubChem CID 122395883) has the molecular formula C12H18O2 and a molecular weight of 194.27 g/mol. Its IUPAC name is 3-methylnon-8-en-1-yn-3-yl acetate.

Molecular Properties

Compound Name3-methylnon-8-en-1-yn-3-yl acetate
PubChem CID122395883
Molecular FormulaC12H18O2
Molecular Weight194.27 g/mol
Exact Mass194.13
IUPAC Name3-methylnon-8-en-1-yn-3-yl acetate
SMILESC#CC(C)(CCCCC=C)OC(C)=O
InChIInChI=1S/C12H18O2/c1-5-7-8-9-10-12(4,6-2)14-11(3)13/h2,5H,1,7-10H2,3-4H3
InChIKeyWFLSBMDVPZTXCC-UHFFFAOYSA-N
XLogP2.69
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.27
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 3-methylnon-8-en-1-yn-3-yl acetate?
The IUPAC name of 3-methylnon-8-en-1-yn-3-yl acetate (CID 122395883) is 3-methylnon-8-en-1-yn-3-yl acetate.
What is the SMILES notation for 3-methylnon-8-en-1-yn-3-yl acetate?
The canonical SMILES for 3-methylnon-8-en-1-yn-3-yl acetate is C#CC(C)(CCCCC=C)OC(C)=O.
What is the InChIKey of 3-methylnon-8-en-1-yn-3-yl acetate?
The InChIKey is WFLSBMDVPZTXCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O2/c1-5-7-8-9-10-12(4,6-2)14-11(3)13/h2,5H,1,7-10H2,3-4H3.
What are the key properties of 3-methylnon-8-en-1-yn-3-yl acetate?
3-methylnon-8-en-1-yn-3-yl acetate has a molecular weight of 194.27 g/mol, XLogP of 2.69, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylnon-8-en-1-yn-3-yl acetate is sourced from PubChem (CID 122395883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).