3-but-2-enyl-6-(3-ethenylhepta-1,5-dien-3-yloxy)cycloocta-1,2,4-trien-7-yne

C21H24O — CID 123398958

IUPAC3-but-2-enyl-6-(3-ethenylhepta-1,5-dien-3-yloxy)cycloocta-1,2,4-trien-7-yne
SMILESC=CC(C=C)(CC=CC)OC1C#CC=C=C(CC=CC)C=C1
InChIInChI=1S/C21H24O/c1-5-9-13-19-14-11-12-15-20(17-16-19)22-21(7-3,8-4)18-10-6-2/h5-11,16-17,20H,3-4,13,18H2,1-2H3
InChIKeyUORZSNPGTKOYRP-UHFFFAOYSA-N
MW292.42 g/mol
LogP5.07
Rot. Bonds8

About 3-but-2-enyl-6-(3-ethenylhepta-1,5-dien-3-yloxy)cycloocta-1,2,4-trien-7-yne

3-but-2-enyl-6-(3-ethenylhepta-1,5-dien-3-yloxy)cycloocta-1,2,4-trien-7-yne (PubChem CID 123398958) has the molecular formula C21H24O and a molecular weight of 292.42 g/mol. Its IUPAC name is 3-but-2-enyl-6-(3-ethenylhepta-1,5-dien-3-yloxy)cycloocta-1,2,4-trien-7-yne.

Molecular Properties

Compound Name3-but-2-enyl-6-(3-ethenylhepta-1,5-dien-3-yloxy)cycloocta-1,2,4-trien-7-yne
PubChem CID123398958
Molecular FormulaC21H24O
Molecular Weight292.42 g/mol
Exact Mass292.18
IUPAC Name3-but-2-enyl-6-(3-ethenylhepta-1,5-dien-3-yloxy)cycloocta-1,2,4-trien-7-yne
SMILESC=CC(C=C)(CC=CC)OC1C#CC=C=C(CC=CC)C=C1
InChIInChI=1S/C21H24O/c1-5-9-13-19-14-11-12-15-20(17-16-19)22-21(7-3,8-4)18-10-6-2/h5-11,16-17,20H,3-4,13,18H2,1-2H3
InChIKeyUORZSNPGTKOYRP-UHFFFAOYSA-N
XLogP5.07
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500292.42
LogP ≤ 55.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-but-2-enyl-6-(3-ethenylhepta-1,5-dien-3-yloxy)cycloocta-1,2,4-trien-7-yne?
The IUPAC name of 3-but-2-enyl-6-(3-ethenylhepta-1,5-dien-3-yloxy)cycloocta-1,2,4-trien-7-yne (CID 123398958) is 3-but-2-enyl-6-(3-ethenylhepta-1,5-dien-3-yloxy)cycloocta-1,2,4-trien-7-yne.
What is the SMILES notation for 3-but-2-enyl-6-(3-ethenylhepta-1,5-dien-3-yloxy)cycloocta-1,2,4-trien-7-yne?
The canonical SMILES for 3-but-2-enyl-6-(3-ethenylhepta-1,5-dien-3-yloxy)cycloocta-1,2,4-trien-7-yne is C=CC(C=C)(CC=CC)OC1C#CC=C=C(CC=CC)C=C1.
What is the InChIKey of 3-but-2-enyl-6-(3-ethenylhepta-1,5-dien-3-yloxy)cycloocta-1,2,4-trien-7-yne?
The InChIKey is UORZSNPGTKOYRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24O/c1-5-9-13-19-14-11-12-15-20(17-16-19)22-21(7-3,8-4)18-10-6-2/h5-11,16-17,20H,3-4,13,18H2,1-2H3.
What are the key properties of 3-but-2-enyl-6-(3-ethenylhepta-1,5-dien-3-yloxy)cycloocta-1,2,4-trien-7-yne?
3-but-2-enyl-6-(3-ethenylhepta-1,5-dien-3-yloxy)cycloocta-1,2,4-trien-7-yne has a molecular weight of 292.42 g/mol, XLogP of 5.07, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-but-2-enyl-6-(3-ethenylhepta-1,5-dien-3-yloxy)cycloocta-1,2,4-trien-7-yne is sourced from PubChem (CID 123398958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).