1-hydroxytrideca-3,5-dien-7,9,11-triyn-2-yl acetate

C15H14O3 — CID 162969297

IUPAC1-hydroxytrideca-3,5-dien-7,9,11-triyn-2-yl acetate
SMILESCC#CC#CC#CC=CC=CC(CO)OC(C)=O
InChIInChI=1S/C15H14O3/c1-3-4-5-6-7-8-9-10-11-12-15(13-16)18-14(2)17/h9-12,15-16H,13H2,1-2H3
InChIKeyNZQYGGXLOAWQMA-UHFFFAOYSA-N
MW242.27 g/mol
LogP1.05
Rot. Bonds4

About 1-hydroxytrideca-3,5-dien-7,9,11-triyn-2-yl acetate

1-hydroxytrideca-3,5-dien-7,9,11-triyn-2-yl acetate (PubChem CID 162969297) has the molecular formula C15H14O3 and a molecular weight of 242.27 g/mol. Its IUPAC name is 1-hydroxytrideca-3,5-dien-7,9,11-triyn-2-yl acetate.

Molecular Properties

Compound Name1-hydroxytrideca-3,5-dien-7,9,11-triyn-2-yl acetate
PubChem CID162969297
Molecular FormulaC15H14O3
Molecular Weight242.27 g/mol
Exact Mass242.09
IUPAC Name1-hydroxytrideca-3,5-dien-7,9,11-triyn-2-yl acetate
SMILESCC#CC#CC#CC=CC=CC(CO)OC(C)=O
InChIInChI=1S/C15H14O3/c1-3-4-5-6-7-8-9-10-11-12-15(13-16)18-14(2)17/h9-12,15-16H,13H2,1-2H3
InChIKeyNZQYGGXLOAWQMA-UHFFFAOYSA-N
XLogP1.05
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.27
LogP ≤ 51.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-hydroxytrideca-3,5-dien-7,9,11-triyn-2-yl acetate?
The IUPAC name of 1-hydroxytrideca-3,5-dien-7,9,11-triyn-2-yl acetate (CID 162969297) is 1-hydroxytrideca-3,5-dien-7,9,11-triyn-2-yl acetate.
What is the SMILES notation for 1-hydroxytrideca-3,5-dien-7,9,11-triyn-2-yl acetate?
The canonical SMILES for 1-hydroxytrideca-3,5-dien-7,9,11-triyn-2-yl acetate is CC#CC#CC#CC=CC=CC(CO)OC(C)=O.
What is the InChIKey of 1-hydroxytrideca-3,5-dien-7,9,11-triyn-2-yl acetate?
The InChIKey is NZQYGGXLOAWQMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14O3/c1-3-4-5-6-7-8-9-10-11-12-15(13-16)18-14(2)17/h9-12,15-16H,13H2,1-2H3.
What are the key properties of 1-hydroxytrideca-3,5-dien-7,9,11-triyn-2-yl acetate?
1-hydroxytrideca-3,5-dien-7,9,11-triyn-2-yl acetate has a molecular weight of 242.27 g/mol, XLogP of 1.05, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hydroxytrideca-3,5-dien-7,9,11-triyn-2-yl acetate is sourced from PubChem (CID 162969297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).