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

C24H22O3 — CID 21336951

IUPAC[[(1E)-cyclodec-1-en-3,9-diyn-1-yl]-naphthalen-2-ylmethyl] 2-methoxyacetate
SMILESCOCC(=O)OC(/C1=C/C#CCCCCC#C1)c1ccc2ccccc2c1
InChIInChI=1S/C24H22O3/c1-26-18-23(25)27-24(20-12-7-5-3-2-4-6-8-13-20)22-16-15-19-11-9-10-14-21(19)17-22/h9-11,13-17,24H,2-5,18H2,1H3/b20-13+
InChIKeySORXTWINQXIHIZ-DEDYPNTBSA-N
MW358.44 g/mol
LogP4.58
Rot. Bonds5

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

[[(1E)-cyclodec-1-en-3,9-diyn-1-yl]-naphthalen-2-ylmethyl] 2-methoxyacetate (PubChem CID 21336951) has the molecular formula C24H22O3 and a molecular weight of 358.44 g/mol. Its IUPAC name is [[(1E)-cyclodec-1-en-3,9-diyn-1-yl]-naphthalen-2-ylmethyl] 2-methoxyacetate.

Molecular Properties

Compound Name[[(1E)-cyclodec-1-en-3,9-diyn-1-yl]-naphthalen-2-ylmethyl] 2-methoxyacetate
PubChem CID21336951
Molecular FormulaC24H22O3
Molecular Weight358.44 g/mol
Exact Mass358.16
IUPAC Name[[(1E)-cyclodec-1-en-3,9-diyn-1-yl]-naphthalen-2-ylmethyl] 2-methoxyacetate
SMILESCOCC(=O)OC(/C1=C/C#CCCCCC#C1)c1ccc2ccccc2c1
InChIInChI=1S/C24H22O3/c1-26-18-23(25)27-24(20-12-7-5-3-2-4-6-8-13-20)22-16-15-19-11-9-10-14-21(19)17-22/h9-11,13-17,24H,2-5,18H2,1H3/b20-13+
InChIKeySORXTWINQXIHIZ-DEDYPNTBSA-N
XLogP4.58
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.44
LogP ≤ 54.58
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]-naphthalen-2-ylmethyl] 2-methoxyacetate?
The IUPAC name of [[(1E)-cyclodec-1-en-3,9-diyn-1-yl]-naphthalen-2-ylmethyl] 2-methoxyacetate (CID 21336951) is [[(1E)-cyclodec-1-en-3,9-diyn-1-yl]-naphthalen-2-ylmethyl] 2-methoxyacetate.
What is the SMILES notation for [[(1E)-cyclodec-1-en-3,9-diyn-1-yl]-naphthalen-2-ylmethyl] 2-methoxyacetate?
The canonical SMILES for [[(1E)-cyclodec-1-en-3,9-diyn-1-yl]-naphthalen-2-ylmethyl] 2-methoxyacetate is COCC(=O)OC(/C1=C/C#CCCCCC#C1)c1ccc2ccccc2c1.
What is the InChIKey of [[(1E)-cyclodec-1-en-3,9-diyn-1-yl]-naphthalen-2-ylmethyl] 2-methoxyacetate?
The InChIKey is SORXTWINQXIHIZ-DEDYPNTBSA-N. The full InChI is InChI=1S/C24H22O3/c1-26-18-23(25)27-24(20-12-7-5-3-2-4-6-8-13-20)22-16-15-19-11-9-10-14-21(19)17-22/h9-11,13-17,24H,2-5,18H2,1H3/b20-13+.
What are the key properties of [[(1E)-cyclodec-1-en-3,9-diyn-1-yl]-naphthalen-2-ylmethyl] 2-methoxyacetate?
[[(1E)-cyclodec-1-en-3,9-diyn-1-yl]-naphthalen-2-ylmethyl] 2-methoxyacetate has a molecular weight of 358.44 g/mol, XLogP of 4.58, 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]-naphthalen-2-ylmethyl] 2-methoxyacetate is sourced from PubChem (CID 21336951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).