[(2E)-trideca-2,12-dien-4,6,8,10-tetraynyl] acetate

C15H10O2 — CID 14729084

IUPAC[(2E)-trideca-2,12-dien-4,6,8,10-tetraynyl] acetate
SMILESC=CC#CC#CC#CC#C/C=C/COC(C)=O
InChIInChI=1S/C15H10O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-17-15(2)16/h3,12-13H,1,14H2,2H3/b13-12+
InChIKeyAJZOQSMJILGSCH-OUKQBFOZSA-N
MW222.24 g/mol
LogP1.31
Rot. Bonds2

About [(2E)-trideca-2,12-dien-4,6,8,10-tetraynyl] acetate

[(2E)-trideca-2,12-dien-4,6,8,10-tetraynyl] acetate (PubChem CID 14729084) has the molecular formula C15H10O2 and a molecular weight of 222.24 g/mol. Its IUPAC name is [(2E)-trideca-2,12-dien-4,6,8,10-tetraynyl] acetate.

Molecular Properties

Compound Name[(2E)-trideca-2,12-dien-4,6,8,10-tetraynyl] acetate
PubChem CID14729084
Molecular FormulaC15H10O2
Molecular Weight222.24 g/mol
Exact Mass222.07
IUPAC Name[(2E)-trideca-2,12-dien-4,6,8,10-tetraynyl] acetate
SMILESC=CC#CC#CC#CC#C/C=C/COC(C)=O
InChIInChI=1S/C15H10O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-17-15(2)16/h3,12-13H,1,14H2,2H3/b13-12+
InChIKeyAJZOQSMJILGSCH-OUKQBFOZSA-N
XLogP1.31
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.24
LogP ≤ 51.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Allyl acetate
CID 11584
Butyl crotonate
CID 5366039
Sorbyl acetate
CID 5363491
2,4-Hexadienyl propionate, (2E,4E)-
CID 6386721
(2Z)-but-2-ene-1,4-diyl diacetate
CID 643799
2-Buten-1-ol, 1-acetate, (2E)-
CID 5363082
But-2-ene-1,4-diyl diacetate
CID 638131
2-Octynoic acid, 2-propen-1-yl ester
CID 155771
(2Z,8Z)-Matricaria Acid Methyl Ester
CID 5319306
(E,Z)-Marticaria ester
CID 6443002
2-Butene-1,4-diol diacetate
CID 140402
(E)-2-Butenyl butyrate
CID 5366242

Frequently Asked Questions

What is the IUPAC name of [(2E)-trideca-2,12-dien-4,6,8,10-tetraynyl] acetate?
The IUPAC name of [(2E)-trideca-2,12-dien-4,6,8,10-tetraynyl] acetate (CID 14729084) is [(2E)-trideca-2,12-dien-4,6,8,10-tetraynyl] acetate.
What is the SMILES notation for [(2E)-trideca-2,12-dien-4,6,8,10-tetraynyl] acetate?
The canonical SMILES for [(2E)-trideca-2,12-dien-4,6,8,10-tetraynyl] acetate is C=CC#CC#CC#CC#C/C=C/COC(C)=O.
What is the InChIKey of [(2E)-trideca-2,12-dien-4,6,8,10-tetraynyl] acetate?
The InChIKey is AJZOQSMJILGSCH-OUKQBFOZSA-N. The full InChI is InChI=1S/C15H10O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-17-15(2)16/h3,12-13H,1,14H2,2H3/b13-12+.
What are the key properties of [(2E)-trideca-2,12-dien-4,6,8,10-tetraynyl] acetate?
[(2E)-trideca-2,12-dien-4,6,8,10-tetraynyl] acetate has a molecular weight of 222.24 g/mol, XLogP of 1.31, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(2E)-trideca-2,12-dien-4,6,8,10-tetraynyl] acetate is sourced from PubChem (CID 14729084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).