5-hexyl-2-(4-octylcyclohexyl)cyclohexa-1,3-diene

C26H46 — CID 139627527

IUPAC5-hexyl-2-(4-octylcyclohexyl)cyclohexa-1,3-diene
SMILESCCCCCCCCC1CCC(C2=CCC(CCCCCC)C=C2)CC1
InChIInChI=1S/C26H46/c1-3-5-7-9-10-12-14-24-17-21-26(22-18-24)25-19-15-23(16-20-25)13-11-8-6-4-2/h15,19-20,23-24,26H,3-14,16-18,21-22H2,1-2H3
InChIKeyXOYLJYKLNABSLD-UHFFFAOYSA-N
MW358.65 g/mol
LogP9.02
Rot. Bonds13

About 5-hexyl-2-(4-octylcyclohexyl)cyclohexa-1,3-diene

5-hexyl-2-(4-octylcyclohexyl)cyclohexa-1,3-diene (PubChem CID 139627527) has the molecular formula C26H46 and a molecular weight of 358.65 g/mol. Its IUPAC name is 5-hexyl-2-(4-octylcyclohexyl)cyclohexa-1,3-diene.

Molecular Properties

Compound Name5-hexyl-2-(4-octylcyclohexyl)cyclohexa-1,3-diene
PubChem CID139627527
Molecular FormulaC26H46
Molecular Weight358.65 g/mol
Exact Mass358.36
IUPAC Name5-hexyl-2-(4-octylcyclohexyl)cyclohexa-1,3-diene
SMILESCCCCCCCCC1CCC(C2=CCC(CCCCCC)C=C2)CC1
InChIInChI=1S/C26H46/c1-3-5-7-9-10-12-14-24-17-21-26(22-18-24)25-19-15-23(16-20-25)13-11-8-6-4-2/h15,19-20,23-24,26H,3-14,16-18,21-22H2,1-2H3
InChIKeyXOYLJYKLNABSLD-UHFFFAOYSA-N
XLogP9.02
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds13
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500358.65
LogP ≤ 59.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

5-(4-octylcyclohexyl)-2-(4-pentylcyclohexyl)cyclohexa-1,3-diene
CID 139627532
2,5-bis(4-decylcyclohexyl)cyclohexa-1,3-diene
CID 139627557
2-(4-decylcyclohexyl)-5-(4-methylcyclohexyl)cyclohexa-1,3-diene
CID 139627529
2-(4-butylcyclohexyl)-5-methylcyclohexa-1,3-diene
CID 139627561
1,2,3-trifluoro-5-[4-(4-octylcyclohexyl)cyclohexa-2,4-dien-1-yl]benzene
CID 23197826
2-(4-octylcyclohexyl)-5-(2,2,2-trifluoroethoxy)cyclohexa-1,3-diene
CID 56624612
4-heptylcyclohexa-1,5-diene-1-carbonitrile
CID 90815913
1-dodecyl-4-pentadecylcyclohexane
CID 123560684
1,4-dihexylcyclohexane
CID 22947938
octadecane;pentadecylcyclopropane
CID 173301851
tetradecane;undecylcyclopropane
CID 173215670
5-ethoxy-2-(4-propylcyclohexyl)cyclohexa-1,3-diene
CID 59015301

Frequently Asked Questions

What is the IUPAC name of 5-hexyl-2-(4-octylcyclohexyl)cyclohexa-1,3-diene?
The IUPAC name of 5-hexyl-2-(4-octylcyclohexyl)cyclohexa-1,3-diene (CID 139627527) is 5-hexyl-2-(4-octylcyclohexyl)cyclohexa-1,3-diene.
What is the SMILES notation for 5-hexyl-2-(4-octylcyclohexyl)cyclohexa-1,3-diene?
The canonical SMILES for 5-hexyl-2-(4-octylcyclohexyl)cyclohexa-1,3-diene is CCCCCCCCC1CCC(C2=CCC(CCCCCC)C=C2)CC1.
What is the InChIKey of 5-hexyl-2-(4-octylcyclohexyl)cyclohexa-1,3-diene?
The InChIKey is XOYLJYKLNABSLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H46/c1-3-5-7-9-10-12-14-24-17-21-26(22-18-24)25-19-15-23(16-20-25)13-11-8-6-4-2/h15,19-20,23-24,26H,3-14,16-18,21-22H2,1-2H3.
What are the key properties of 5-hexyl-2-(4-octylcyclohexyl)cyclohexa-1,3-diene?
5-hexyl-2-(4-octylcyclohexyl)cyclohexa-1,3-diene has a molecular weight of 358.65 g/mol, XLogP of 9.02, 13 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hexyl-2-(4-octylcyclohexyl)cyclohexa-1,3-diene is sourced from PubChem (CID 139627527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).