trideca-2,3-dien-7-ynyl acetate

C15H22O2 — CID 15459005

IUPACtrideca-2,3-dien-7-ynyl acetate
SMILESCCCCCC#CCCC=C=CCOC(C)=O
InChIInChI=1S/C15H22O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-17-15(2)16/h11,13H,3-6,9-10,14H2,1-2H3
InChIKeyOHJZDYHQNDNHJT-UHFFFAOYSA-N
MW234.34 g/mol
LogP3.62
Rot. Bonds7

About trideca-2,3-dien-7-ynyl acetate

trideca-2,3-dien-7-ynyl acetate (PubChem CID 15459005) has the molecular formula C15H22O2 and a molecular weight of 234.34 g/mol. Its IUPAC name is trideca-2,3-dien-7-ynyl acetate.

Molecular Properties

Compound Nametrideca-2,3-dien-7-ynyl acetate
PubChem CID15459005
Molecular FormulaC15H22O2
Molecular Weight234.34 g/mol
Exact Mass234.16
IUPAC Nametrideca-2,3-dien-7-ynyl acetate
SMILESCCCCCC#CCCC=C=CCOC(C)=O
InChIInChI=1S/C15H22O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-17-15(2)16/h11,13H,3-6,9-10,14H2,1-2H3
InChIKeyOHJZDYHQNDNHJT-UHFFFAOYSA-N
XLogP3.62
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.34
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of trideca-2,3-dien-7-ynyl acetate?
The IUPAC name of trideca-2,3-dien-7-ynyl acetate (CID 15459005) is trideca-2,3-dien-7-ynyl acetate.
What is the SMILES notation for trideca-2,3-dien-7-ynyl acetate?
The canonical SMILES for trideca-2,3-dien-7-ynyl acetate is CCCCCC#CCCC=C=CCOC(C)=O.
What is the InChIKey of trideca-2,3-dien-7-ynyl acetate?
The InChIKey is OHJZDYHQNDNHJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-17-15(2)16/h11,13H,3-6,9-10,14H2,1-2H3.
What are the key properties of trideca-2,3-dien-7-ynyl acetate?
trideca-2,3-dien-7-ynyl acetate has a molecular weight of 234.34 g/mol, XLogP of 3.62, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for trideca-2,3-dien-7-ynyl acetate is sourced from PubChem (CID 15459005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).