[(2R,3E,5E)-1-hydroxytrideca-3,5-dien-7,9,11-triyn-2-yl] acetate

C15H14O3 — CID 162969298

IUPAC[(2R,3E,5E)-1-hydroxytrideca-3,5-dien-7,9,11-triyn-2-yl] acetate
SMILESCC#CC#CC#C/C=C/C=C/[C@H](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/b10-9+,12-11+/t15-/m1/s1
InChIKeyNZQYGGXLOAWQMA-FTPUYCAPSA-N
MW242.27 g/mol
LogP1.05
Rot. Bonds4

About [(2R,3E,5E)-1-hydroxytrideca-3,5-dien-7,9,11-triyn-2-yl] acetate

[(2R,3E,5E)-1-hydroxytrideca-3,5-dien-7,9,11-triyn-2-yl] acetate (PubChem CID 162969298) has the molecular formula C15H14O3 and a molecular weight of 242.27 g/mol. Its IUPAC name is [(2R,3E,5E)-1-hydroxytrideca-3,5-dien-7,9,11-triyn-2-yl] acetate.

Molecular Properties

Compound Name[(2R,3E,5E)-1-hydroxytrideca-3,5-dien-7,9,11-triyn-2-yl] acetate
PubChem CID162969298
Molecular FormulaC15H14O3
Molecular Weight242.27 g/mol
Exact Mass242.09
IUPAC Name[(2R,3E,5E)-1-hydroxytrideca-3,5-dien-7,9,11-triyn-2-yl] acetate
SMILESCC#CC#CC#C/C=C/C=C/[C@H](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/b10-9+,12-11+/t15-/m1/s1
InChIKeyNZQYGGXLOAWQMA-FTPUYCAPSA-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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Related Compounds

Murranopyrone
CID 132504148
[(2S,3E,5E)-2-hydroxytrideca-3,5-dien-7,9,11-triynyl] acetate
CID 162891596
[(2S,3E,5Z)-2-hydroxytrideca-3,5-dien-7,9,11-triynyl] acetate
CID 162891597
[(2R,3E,11E)-1-hydroxytrideca-3,11-dien-5,7,9-triyn-2-yl] acetate
CID 162920921
[(E,2S)-2-hydroxytridec-3-en-5,7,9,11-tetraynyl] acetate
CID 162938356
[(2R,3E,11E)-1-hydroxytrideca-3,11-dien-5,7,9-triyn-2-yl] 2-methylpropanoate
CID 162944363
[(2S,3E,11E)-2-hydroxytrideca-3,11-dien-5,7,9-triynyl] acetate
CID 162944620
[(2R,3E,5Z,11E)-2-acetyloxytrideca-3,5,11-trien-7,9-diynyl] acetate
CID 162945180
[(2R,3E,5E,11E)-2-acetyloxytrideca-3,5,11-trien-7,9-diynyl] acetate
CID 162945181
[(2R,3Z,5E,11E)-2-acetyloxytrideca-3,5,11-trien-7,9-diynyl] acetate
CID 162945182
[(2E,4E)-6,7-dihydroxyhepta-2,4-dienyl] acetate
CID 162397170
3,5,11-Tridecatriene-7,9-diyne-1,2-diol, 1,2-diacetate
CID 85159009

Frequently Asked Questions

What is the IUPAC name of [(2R,3E,5E)-1-hydroxytrideca-3,5-dien-7,9,11-triyn-2-yl] acetate?
The IUPAC name of [(2R,3E,5E)-1-hydroxytrideca-3,5-dien-7,9,11-triyn-2-yl] acetate (CID 162969298) is [(2R,3E,5E)-1-hydroxytrideca-3,5-dien-7,9,11-triyn-2-yl] acetate.
What is the SMILES notation for [(2R,3E,5E)-1-hydroxytrideca-3,5-dien-7,9,11-triyn-2-yl] acetate?
The canonical SMILES for [(2R,3E,5E)-1-hydroxytrideca-3,5-dien-7,9,11-triyn-2-yl] acetate is CC#CC#CC#C/C=C/C=C/[C@H](CO)OC(C)=O.
What is the InChIKey of [(2R,3E,5E)-1-hydroxytrideca-3,5-dien-7,9,11-triyn-2-yl] acetate?
The InChIKey is NZQYGGXLOAWQMA-FTPUYCAPSA-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/b10-9+,12-11+/t15-/m1/s1.
What are the key properties of [(2R,3E,5E)-1-hydroxytrideca-3,5-dien-7,9,11-triyn-2-yl] acetate?
[(2R,3E,5E)-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 [(2R,3E,5E)-1-hydroxytrideca-3,5-dien-7,9,11-triyn-2-yl] acetate is sourced from PubChem (CID 162969298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).