[[(1E)-cyclodec-1-en-3,9-diyn-1-yl]-phenylmethyl] 2-methoxyacetate

C20H20O3 — CID 11438254

IUPAC[[(1E)-cyclodec-1-en-3,9-diyn-1-yl]-phenylmethyl] 2-methoxyacetate
SMILESCOCC(=O)OC(/C1=C/C#CCCCCC#C1)c1ccccc1
InChIInChI=1S/C20H20O3/c1-22-16-19(21)23-20(18-14-10-7-11-15-18)17-12-8-5-3-2-4-6-9-13-17/h7,10-11,13-15,20H,2-5,16H2,1H3/b17-13+
InChIKeyOPMJQPBXLXNVOF-GHRIWEEISA-N
MW308.38 g/mol
LogP3.42
Rot. Bonds5

About [[(1E)-cyclodec-1-en-3,9-diyn-1-yl]-phenylmethyl] 2-methoxyacetate

[[(1E)-cyclodec-1-en-3,9-diyn-1-yl]-phenylmethyl] 2-methoxyacetate (PubChem CID 11438254) has the molecular formula C20H20O3 and a molecular weight of 308.38 g/mol. Its IUPAC name is [[(1E)-cyclodec-1-en-3,9-diyn-1-yl]-phenylmethyl] 2-methoxyacetate.

Molecular Properties

Compound Name[[(1E)-cyclodec-1-en-3,9-diyn-1-yl]-phenylmethyl] 2-methoxyacetate
PubChem CID11438254
Molecular FormulaC20H20O3
Molecular Weight308.38 g/mol
Exact Mass308.14
IUPAC Name[[(1E)-cyclodec-1-en-3,9-diyn-1-yl]-phenylmethyl] 2-methoxyacetate
SMILESCOCC(=O)OC(/C1=C/C#CCCCCC#C1)c1ccccc1
InChIInChI=1S/C20H20O3/c1-22-16-19(21)23-20(18-14-10-7-11-15-18)17-12-8-5-3-2-4-6-9-13-17/h7,10-11,13-15,20H,2-5,16H2,1H3/b17-13+
InChIKeyOPMJQPBXLXNVOF-GHRIWEEISA-N
XLogP3.42
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.38
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [[(1E)-cyclodec-1-en-3,9-diyn-1-yl]-phenylmethyl] 2-methoxyacetate?
The IUPAC name of [[(1E)-cyclodec-1-en-3,9-diyn-1-yl]-phenylmethyl] 2-methoxyacetate (CID 11438254) is [[(1E)-cyclodec-1-en-3,9-diyn-1-yl]-phenylmethyl] 2-methoxyacetate.
What is the SMILES notation for [[(1E)-cyclodec-1-en-3,9-diyn-1-yl]-phenylmethyl] 2-methoxyacetate?
The canonical SMILES for [[(1E)-cyclodec-1-en-3,9-diyn-1-yl]-phenylmethyl] 2-methoxyacetate is COCC(=O)OC(/C1=C/C#CCCCCC#C1)c1ccccc1.
What is the InChIKey of [[(1E)-cyclodec-1-en-3,9-diyn-1-yl]-phenylmethyl] 2-methoxyacetate?
The InChIKey is OPMJQPBXLXNVOF-GHRIWEEISA-N. The full InChI is InChI=1S/C20H20O3/c1-22-16-19(21)23-20(18-14-10-7-11-15-18)17-12-8-5-3-2-4-6-9-13-17/h7,10-11,13-15,20H,2-5,16H2,1H3/b17-13+.
What are the key properties of [[(1E)-cyclodec-1-en-3,9-diyn-1-yl]-phenylmethyl] 2-methoxyacetate?
[[(1E)-cyclodec-1-en-3,9-diyn-1-yl]-phenylmethyl] 2-methoxyacetate has a molecular weight of 308.38 g/mol, XLogP of 3.42, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [[(1E)-cyclodec-1-en-3,9-diyn-1-yl]-phenylmethyl] 2-methoxyacetate is sourced from PubChem (CID 11438254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).