3,6-bis(4-pentylcyclohexyl)cyclohexene

C28H50 — CID 123223725

IUPAC3,6-bis(4-pentylcyclohexyl)cyclohexene
SMILESCCCCCC1CCC(C2C=CC(C3CCC(CCCCC)CC3)CC2)CC1
InChIInChI=1S/C28H50/c1-3-5-7-9-23-11-15-25(16-12-23)27-19-21-28(22-20-27)26-17-13-24(14-18-26)10-8-6-4-2/h19,21,23-28H,3-18,20,22H2,1-2H3
InChIKeyMFAPJEXMYIAZQT-UHFFFAOYSA-N
MW386.71 g/mol
LogP9.34
Rot. Bonds10

About 3,6-bis(4-pentylcyclohexyl)cyclohexene

3,6-bis(4-pentylcyclohexyl)cyclohexene (PubChem CID 123223725) has the molecular formula C28H50 and a molecular weight of 386.71 g/mol. Its IUPAC name is 3,6-bis(4-pentylcyclohexyl)cyclohexene.

Molecular Properties

Compound Name3,6-bis(4-pentylcyclohexyl)cyclohexene
PubChem CID123223725
Molecular FormulaC28H50
Molecular Weight386.71 g/mol
Exact Mass386.39
IUPAC Name3,6-bis(4-pentylcyclohexyl)cyclohexene
SMILESCCCCCC1CCC(C2C=CC(C3CCC(CCCCC)CC3)CC2)CC1
InChIInChI=1S/C28H50/c1-3-5-7-9-23-11-15-25(16-12-23)27-19-21-28(22-20-27)26-17-13-24(14-18-26)10-8-6-4-2/h19,21,23-28H,3-18,20,22H2,1-2H3
InChIKeyMFAPJEXMYIAZQT-UHFFFAOYSA-N
XLogP9.34
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.71
LogP ≤ 59.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 3,6-bis(4-pentylcyclohexyl)cyclohexene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-nonyl-4-(4-nonylcyclohexyl)cyclohexane
CID 19850464
1-(4-octylcyclohexyl)-4-(4-pentylcyclohexyl)cyclohexane
CID 54222388
1-octyl-4-(4-octylcyclohexyl)cyclohexane
CID 19850385
hexane;pentylcyclopropane
CID 159592467
1-butyl-4-[4-(4-decylcyclohexyl)cyclohexyl]cyclohexane
CID 54137563
1,4-dihexylcyclohexane
CID 22947938
1-dodecyl-4-pentadecylcyclohexane
CID 123560684
octadecane;pentadecylcyclopropane
CID 173301851
tetradecane;undecylcyclopropane
CID 173215670
1-hexyl-4-(4-propylcyclohexyl)cyclohexane
CID 19850461
(1E)-3-[(4R)-4-hexylcycloheptyl]cyclooctene
CID 144601033
azane;hexylcyclopropane
CID 135322230

Frequently Asked Questions

What is the IUPAC name of 3,6-bis(4-pentylcyclohexyl)cyclohexene?
The IUPAC name of 3,6-bis(4-pentylcyclohexyl)cyclohexene (CID 123223725) is 3,6-bis(4-pentylcyclohexyl)cyclohexene.
What is the SMILES notation for 3,6-bis(4-pentylcyclohexyl)cyclohexene?
The canonical SMILES for 3,6-bis(4-pentylcyclohexyl)cyclohexene is CCCCCC1CCC(C2C=CC(C3CCC(CCCCC)CC3)CC2)CC1.
What is the InChIKey of 3,6-bis(4-pentylcyclohexyl)cyclohexene?
The InChIKey is MFAPJEXMYIAZQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H50/c1-3-5-7-9-23-11-15-25(16-12-23)27-19-21-28(22-20-27)26-17-13-24(14-18-26)10-8-6-4-2/h19,21,23-28H,3-18,20,22H2,1-2H3.
What are the key properties of 3,6-bis(4-pentylcyclohexyl)cyclohexene?
3,6-bis(4-pentylcyclohexyl)cyclohexene has a molecular weight of 386.71 g/mol, XLogP of 9.34, 10 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-bis(4-pentylcyclohexyl)cyclohexene is sourced from PubChem (CID 123223725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).