[(10E)-10-(naphthalen-2-ylmethylidene)cyclodeca-2,8-diyn-1-yl] acetate

C23H20O2 — CID 10426650

IUPAC[(10E)-10-(naphthalen-2-ylmethylidene)cyclodeca-2,8-diyn-1-yl] acetate
SMILESCC(=O)OC1C#CCCCCC#C/C1=C\c1ccc2ccccc2c1
InChIInChI=1S/C23H20O2/c1-18(24)25-23-13-7-5-3-2-4-6-12-22(23)17-19-14-15-20-10-8-9-11-21(20)16-19/h8-11,14-17,23H,2-5H2,1H3/b22-17+
InChIKeyKLJWBHOANQDKKM-OQKWZONESA-N
MW328.41 g/mol
LogP4.74
Rot. Bonds2

About [(10E)-10-(naphthalen-2-ylmethylidene)cyclodeca-2,8-diyn-1-yl] acetate

[(10E)-10-(naphthalen-2-ylmethylidene)cyclodeca-2,8-diyn-1-yl] acetate (PubChem CID 10426650) has the molecular formula C23H20O2 and a molecular weight of 328.41 g/mol. Its IUPAC name is [(10E)-10-(naphthalen-2-ylmethylidene)cyclodeca-2,8-diyn-1-yl] acetate.

Molecular Properties

Compound Name[(10E)-10-(naphthalen-2-ylmethylidene)cyclodeca-2,8-diyn-1-yl] acetate
PubChem CID10426650
Molecular FormulaC23H20O2
Molecular Weight328.41 g/mol
Exact Mass328.15
IUPAC Name[(10E)-10-(naphthalen-2-ylmethylidene)cyclodeca-2,8-diyn-1-yl] acetate
SMILESCC(=O)OC1C#CCCCCC#C/C1=C\c1ccc2ccccc2c1
InChIInChI=1S/C23H20O2/c1-18(24)25-23-13-7-5-3-2-4-6-12-22(23)17-19-14-15-20-10-8-9-11-21(20)16-19/h8-11,14-17,23H,2-5H2,1H3/b22-17+
InChIKeyKLJWBHOANQDKKM-OQKWZONESA-N
XLogP4.74
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.41
LogP ≤ 54.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 [(10E)-10-(naphthalen-2-ylmethylidene)cyclodeca-2,8-diyn-1-yl] acetate?
The IUPAC name of [(10E)-10-(naphthalen-2-ylmethylidene)cyclodeca-2,8-diyn-1-yl] acetate (CID 10426650) is [(10E)-10-(naphthalen-2-ylmethylidene)cyclodeca-2,8-diyn-1-yl] acetate.
What is the SMILES notation for [(10E)-10-(naphthalen-2-ylmethylidene)cyclodeca-2,8-diyn-1-yl] acetate?
The canonical SMILES for [(10E)-10-(naphthalen-2-ylmethylidene)cyclodeca-2,8-diyn-1-yl] acetate is CC(=O)OC1C#CCCCCC#C/C1=C\c1ccc2ccccc2c1.
What is the InChIKey of [(10E)-10-(naphthalen-2-ylmethylidene)cyclodeca-2,8-diyn-1-yl] acetate?
The InChIKey is KLJWBHOANQDKKM-OQKWZONESA-N. The full InChI is InChI=1S/C23H20O2/c1-18(24)25-23-13-7-5-3-2-4-6-12-22(23)17-19-14-15-20-10-8-9-11-21(20)16-19/h8-11,14-17,23H,2-5H2,1H3/b22-17+.
What are the key properties of [(10E)-10-(naphthalen-2-ylmethylidene)cyclodeca-2,8-diyn-1-yl] acetate?
[(10E)-10-(naphthalen-2-ylmethylidene)cyclodeca-2,8-diyn-1-yl] acetate has a molecular weight of 328.41 g/mol, XLogP of 4.74, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(10E)-10-(naphthalen-2-ylmethylidene)cyclodeca-2,8-diyn-1-yl] acetate is sourced from PubChem (CID 10426650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).