6,6,7,7,8,8-hexabutylcycloocta-1,4-diene

C32H60 — CID 54287654

IUPAC6,6,7,7,8,8-hexabutylcycloocta-1,4-diene
SMILESCCCCC1(CCCC)C=CCC=CC(CCCC)(CCCC)C1(CCCC)CCCC
InChIInChI=1S/C32H60/c1-7-13-22-30(23-14-8-2)26-20-19-21-27-31(24-15-9-3,25-16-10-4)32(30,28-17-11-5)29-18-12-6/h20-21,26-27H,7-19,22-25,28-29H2,1-6H3
InChIKeyRVHBMCHWKGGHKF-UHFFFAOYSA-N
MW444.83 g/mol
LogP11.60
Rot. Bonds18

About 6,6,7,7,8,8-hexabutylcycloocta-1,4-diene

6,6,7,7,8,8-hexabutylcycloocta-1,4-diene (PubChem CID 54287654) has the molecular formula C32H60 and a molecular weight of 444.83 g/mol. Its IUPAC name is 6,6,7,7,8,8-hexabutylcycloocta-1,4-diene.

Molecular Properties

Compound Name6,6,7,7,8,8-hexabutylcycloocta-1,4-diene
PubChem CID54287654
Molecular FormulaC32H60
Molecular Weight444.83 g/mol
Exact Mass444.47
IUPAC Name6,6,7,7,8,8-hexabutylcycloocta-1,4-diene
SMILESCCCCC1(CCCC)C=CCC=CC(CCCC)(CCCC)C1(CCCC)CCCC
InChIInChI=1S/C32H60/c1-7-13-22-30(23-14-8-2)26-20-19-21-27-31(24-15-9-3,25-16-10-4)32(30,28-17-11-5)29-18-12-6/h20-21,26-27H,7-19,22-25,28-29H2,1-6H3
InChIKeyRVHBMCHWKGGHKF-UHFFFAOYSA-N
XLogP11.60
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds18
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.83
LogP ≤ 511.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6,6,7,7,8,8-hexabutylcycloocta-1,4-diene?
The IUPAC name of 6,6,7,7,8,8-hexabutylcycloocta-1,4-diene (CID 54287654) is 6,6,7,7,8,8-hexabutylcycloocta-1,4-diene.
What is the SMILES notation for 6,6,7,7,8,8-hexabutylcycloocta-1,4-diene?
The canonical SMILES for 6,6,7,7,8,8-hexabutylcycloocta-1,4-diene is CCCCC1(CCCC)C=CCC=CC(CCCC)(CCCC)C1(CCCC)CCCC.
What is the InChIKey of 6,6,7,7,8,8-hexabutylcycloocta-1,4-diene?
The InChIKey is RVHBMCHWKGGHKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H60/c1-7-13-22-30(23-14-8-2)26-20-19-21-27-31(24-15-9-3,25-16-10-4)32(30,28-17-11-5)29-18-12-6/h20-21,26-27H,7-19,22-25,28-29H2,1-6H3.
What are the key properties of 6,6,7,7,8,8-hexabutylcycloocta-1,4-diene?
6,6,7,7,8,8-hexabutylcycloocta-1,4-diene has a molecular weight of 444.83 g/mol, XLogP of 11.60, 18 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 6,6,7,7,8,8-hexabutylcycloocta-1,4-diene is sourced from PubChem (CID 54287654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).