6,14-dibutoxytricyclo[10.4.0.04,9]hexadeca-1(12),4(9),5,7,13,15-hexaen-2,10-diyne

C24H24O2 — CID 132583592

IUPAC6,14-dibutoxytricyclo[10.4.0.04,9]hexadeca-1(12),4(9),5,7,13,15-hexaen-2,10-diyne
SMILESCCCCOc1ccc2c(c1)C#Cc1ccc(OCCCC)cc1C#C2
InChIInChI=1S/C24H24O2/c1-3-5-15-25-23-13-11-19-8-10-22-18-24(26-16-6-4-2)14-12-20(22)7-9-21(19)17-23/h11-14,17-18H,3-6,15-16H2,1-2H3
InChIKeyKLTWLUPOXQYQLD-UHFFFAOYSA-N
MW344.45 g/mol
LogP5.16
Rot. Bonds8

About 6,14-dibutoxytricyclo[10.4.0.04,9]hexadeca-1(12),4(9),5,7,13,15-hexaen-2,10-diyne

6,14-dibutoxytricyclo[10.4.0.04,9]hexadeca-1(12),4(9),5,7,13,15-hexaen-2,10-diyne (PubChem CID 132583592) has the molecular formula C24H24O2 and a molecular weight of 344.45 g/mol. Its IUPAC name is 6,14-dibutoxytricyclo[10.4.0.04,9]hexadeca-1(12),4(9),5,7,13,15-hexaen-2,10-diyne.

Molecular Properties

Compound Name6,14-dibutoxytricyclo[10.4.0.04,9]hexadeca-1(12),4(9),5,7,13,15-hexaen-2,10-diyne
PubChem CID132583592
Molecular FormulaC24H24O2
Molecular Weight344.45 g/mol
Exact Mass344.18
IUPAC Name6,14-dibutoxytricyclo[10.4.0.04,9]hexadeca-1(12),4(9),5,7,13,15-hexaen-2,10-diyne
SMILESCCCCOc1ccc2c(c1)C#Cc1ccc(OCCCC)cc1C#C2
InChIInChI=1S/C24H24O2/c1-3-5-15-25-23-13-11-19-8-10-22-18-24(26-16-6-4-2)14-12-20(22)7-9-21(19)17-23/h11-14,17-18H,3-6,15-16H2,1-2H3
InChIKeyKLTWLUPOXQYQLD-UHFFFAOYSA-N
XLogP5.16
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500344.45
LogP ≤ 55.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6,14-dibutoxytricyclo[10.4.0.04,9]hexadeca-1(12),4(9),5,7,13,15-hexaen-2,10-diyne?
The IUPAC name of 6,14-dibutoxytricyclo[10.4.0.04,9]hexadeca-1(12),4(9),5,7,13,15-hexaen-2,10-diyne (CID 132583592) is 6,14-dibutoxytricyclo[10.4.0.04,9]hexadeca-1(12),4(9),5,7,13,15-hexaen-2,10-diyne.
What is the SMILES notation for 6,14-dibutoxytricyclo[10.4.0.04,9]hexadeca-1(12),4(9),5,7,13,15-hexaen-2,10-diyne?
The canonical SMILES for 6,14-dibutoxytricyclo[10.4.0.04,9]hexadeca-1(12),4(9),5,7,13,15-hexaen-2,10-diyne is CCCCOc1ccc2c(c1)C#Cc1ccc(OCCCC)cc1C#C2.
What is the InChIKey of 6,14-dibutoxytricyclo[10.4.0.04,9]hexadeca-1(12),4(9),5,7,13,15-hexaen-2,10-diyne?
The InChIKey is KLTWLUPOXQYQLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24O2/c1-3-5-15-25-23-13-11-19-8-10-22-18-24(26-16-6-4-2)14-12-20(22)7-9-21(19)17-23/h11-14,17-18H,3-6,15-16H2,1-2H3.
What are the key properties of 6,14-dibutoxytricyclo[10.4.0.04,9]hexadeca-1(12),4(9),5,7,13,15-hexaen-2,10-diyne?
6,14-dibutoxytricyclo[10.4.0.04,9]hexadeca-1(12),4(9),5,7,13,15-hexaen-2,10-diyne has a molecular weight of 344.45 g/mol, XLogP of 5.16, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6,14-dibutoxytricyclo[10.4.0.04,9]hexadeca-1(12),4(9),5,7,13,15-hexaen-2,10-diyne is sourced from PubChem (CID 132583592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).