[(3R,5Z,8Z)-undeca-1,5,8-trien-3-yl] acetate

C13H20O2 — CID 150297779

IUPAC[(3R,5Z,8Z)-undeca-1,5,8-trien-3-yl] acetate
SMILESC=C[C@@H](C/C=C\C/C=C\CC)OC(C)=O
InChIInChI=1S/C13H20O2/c1-4-6-7-8-9-10-11-13(5-2)15-12(3)14/h5-7,9-10,13H,2,4,8,11H2,1,3H3/b7-6-,10-9-/t13-/m0/s1
InChIKeyGIYINLRNLNHSBA-JAADEGBJSA-N
MW208.30 g/mol
LogP3.41
Rot. Bonds7

About [(3R,5Z,8Z)-undeca-1,5,8-trien-3-yl] acetate

[(3R,5Z,8Z)-undeca-1,5,8-trien-3-yl] acetate (PubChem CID 150297779) has the molecular formula C13H20O2 and a molecular weight of 208.30 g/mol. Its IUPAC name is [(3R,5Z,8Z)-undeca-1,5,8-trien-3-yl] acetate.

Molecular Properties

Compound Name[(3R,5Z,8Z)-undeca-1,5,8-trien-3-yl] acetate
PubChem CID150297779
Molecular FormulaC13H20O2
Molecular Weight208.30 g/mol
Exact Mass208.15
IUPAC Name[(3R,5Z,8Z)-undeca-1,5,8-trien-3-yl] acetate
SMILESC=C[C@@H](C/C=C\C/C=C\CC)OC(C)=O
InChIInChI=1S/C13H20O2/c1-4-6-7-8-9-10-11-13(5-2)15-12(3)14/h5-7,9-10,13H,2,4,8,11H2,1,3H3/b7-6-,10-9-/t13-/m0/s1
InChIKeyGIYINLRNLNHSBA-JAADEGBJSA-N
XLogP3.41
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.30
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(3R,5Z,8Z)-undeca-1,5,8-trien-3-yl] acetate?
The IUPAC name of [(3R,5Z,8Z)-undeca-1,5,8-trien-3-yl] acetate (CID 150297779) is [(3R,5Z,8Z)-undeca-1,5,8-trien-3-yl] acetate.
What is the SMILES notation for [(3R,5Z,8Z)-undeca-1,5,8-trien-3-yl] acetate?
The canonical SMILES for [(3R,5Z,8Z)-undeca-1,5,8-trien-3-yl] acetate is C=C[C@@H](C/C=C\C/C=C\CC)OC(C)=O.
What is the InChIKey of [(3R,5Z,8Z)-undeca-1,5,8-trien-3-yl] acetate?
The InChIKey is GIYINLRNLNHSBA-JAADEGBJSA-N. The full InChI is InChI=1S/C13H20O2/c1-4-6-7-8-9-10-11-13(5-2)15-12(3)14/h5-7,9-10,13H,2,4,8,11H2,1,3H3/b7-6-,10-9-/t13-/m0/s1.
What are the key properties of [(3R,5Z,8Z)-undeca-1,5,8-trien-3-yl] acetate?
[(3R,5Z,8Z)-undeca-1,5,8-trien-3-yl] acetate has a molecular weight of 208.30 g/mol, XLogP of 3.41, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,5Z,8Z)-undeca-1,5,8-trien-3-yl] acetate is sourced from PubChem (CID 150297779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).