undeca-1,10-dien-4-yn-6-yl acetate

C13H18O2 — CID 101244442

IUPACundeca-1,10-dien-4-yn-6-yl acetate
SMILESC=CCC#CC(CCCC=C)OC(C)=O
InChIInChI=1S/C13H18O2/c1-4-6-8-10-13(15-12(3)14)11-9-7-5-2/h4-5,13H,1-2,6-8,10H2,3H3
InChIKeyAXIINVIKRDXEKU-UHFFFAOYSA-N
MW206.28 g/mol
LogP2.85
Rot. Bonds6

About undeca-1,10-dien-4-yn-6-yl acetate

undeca-1,10-dien-4-yn-6-yl acetate (PubChem CID 101244442) has the molecular formula C13H18O2 and a molecular weight of 206.28 g/mol. Its IUPAC name is undeca-1,10-dien-4-yn-6-yl acetate.

Molecular Properties

Compound Nameundeca-1,10-dien-4-yn-6-yl acetate
PubChem CID101244442
Molecular FormulaC13H18O2
Molecular Weight206.28 g/mol
Exact Mass206.13
IUPAC Nameundeca-1,10-dien-4-yn-6-yl acetate
SMILESC=CCC#CC(CCCC=C)OC(C)=O
InChIInChI=1S/C13H18O2/c1-4-6-8-10-13(15-12(3)14)11-9-7-5-2/h4-5,13H,1-2,6-8,10H2,3H3
InChIKeyAXIINVIKRDXEKU-UHFFFAOYSA-N
XLogP2.85
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.28
LogP ≤ 52.85
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 undeca-1,10-dien-4-yn-6-yl acetate?
The IUPAC name of undeca-1,10-dien-4-yn-6-yl acetate (CID 101244442) is undeca-1,10-dien-4-yn-6-yl acetate.
What is the SMILES notation for undeca-1,10-dien-4-yn-6-yl acetate?
The canonical SMILES for undeca-1,10-dien-4-yn-6-yl acetate is C=CCC#CC(CCCC=C)OC(C)=O.
What is the InChIKey of undeca-1,10-dien-4-yn-6-yl acetate?
The InChIKey is AXIINVIKRDXEKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O2/c1-4-6-8-10-13(15-12(3)14)11-9-7-5-2/h4-5,13H,1-2,6-8,10H2,3H3.
What are the key properties of undeca-1,10-dien-4-yn-6-yl acetate?
undeca-1,10-dien-4-yn-6-yl acetate has a molecular weight of 206.28 g/mol, XLogP of 2.85, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for undeca-1,10-dien-4-yn-6-yl acetate is sourced from PubChem (CID 101244442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).