[4-(4-octylcyclohexyl)cyclohexyl] 3-cyano-4-octoxybenzoate

C36H57NO3 — CID 19847031

IUPAC[4-(4-octylcyclohexyl)cyclohexyl] 3-cyano-4-octoxybenzoate
SMILESCCCCCCCCOc1ccc(C(=O)OC2CCC(C3CCC(CCCCCCCC)CC3)CC2)cc1C#N
InChIInChI=1S/C36H57NO3/c1-3-5-7-9-11-13-15-29-16-18-30(19-17-29)31-20-23-34(24-21-31)40-36(38)32-22-25-35(33(27-32)28-37)39-26-14-12-10-8-6-4-2/h22,25,27,29-31,34H,3-21,23-24,26H2,1-2H3
InChIKeyMHKWNLLWUDLBHK-UHFFFAOYSA-N
MW551.86 g/mol
LogP10.57
Rot. Bonds18

About [4-(4-octylcyclohexyl)cyclohexyl] 3-cyano-4-octoxybenzoate

[4-(4-octylcyclohexyl)cyclohexyl] 3-cyano-4-octoxybenzoate (PubChem CID 19847031) has the molecular formula C36H57NO3 and a molecular weight of 551.86 g/mol. Its IUPAC name is [4-(4-octylcyclohexyl)cyclohexyl] 3-cyano-4-octoxybenzoate.

Molecular Properties

Compound Name[4-(4-octylcyclohexyl)cyclohexyl] 3-cyano-4-octoxybenzoate
PubChem CID19847031
Molecular FormulaC36H57NO3
Molecular Weight551.86 g/mol
Exact Mass551.43
IUPAC Name[4-(4-octylcyclohexyl)cyclohexyl] 3-cyano-4-octoxybenzoate
SMILESCCCCCCCCOc1ccc(C(=O)OC2CCC(C3CCC(CCCCCCCC)CC3)CC2)cc1C#N
InChIInChI=1S/C36H57NO3/c1-3-5-7-9-11-13-15-29-16-18-30(19-17-29)31-20-23-34(24-21-31)40-36(38)32-22-25-35(33(27-32)28-37)39-26-14-12-10-8-6-4-2/h22,25,27,29-31,34H,3-21,23-24,26H2,1-2H3
InChIKeyMHKWNLLWUDLBHK-UHFFFAOYSA-N
XLogP10.57
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.86
LogP ≤ 510.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [4-(4-octylcyclohexyl)cyclohexyl] 3-cyano-4-octoxybenzoate with MolForge

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Related Compounds

[4-(4-hexylcyclohexyl)cyclohexyl] 3-cyano-4-nonoxybenzoate
CID 19846955
[4-(4-pentylcyclohexyl)cyclohexyl] 3-bromo-4-nonoxybenzoate
CID 19847125
[4-(4-heptylcyclohexyl)cyclohexyl] 3-fluoro-4-heptoxybenzoate
CID 19847030
[4-(4-pentylcyclohexyl)cyclohexyl] 4-pentoxybenzoate
CID 58019637
[2-cyano-4-[2-(4-heptylcyclohexyl)ethyl]phenyl] 4-hexoxybenzoate
CID 54375017
[4-(4-nonylcyclohexyl)cyclohexyl] 3-chloro-4-hexylbenzoate
CID 19846828
[(2R,4aR,6R,8aS)-6-pentyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl] 4-cyanobenzoate
CID 86317883
2,3-difluoro-4-[[4-(4-hexylcyclohexyl)cyclohexyl]methoxy]benzonitrile
CID 18639251
(4-cyano-2,3-difluorophenyl) 4-(4-octylcyclohexyl)cyclohexane-1-carboxylate
CID 23051994
(4-cyano-3-fluorophenyl) 4-[3-(4-octylcyclohexyl)propoxy]benzoate
CID 54393780
(4-cyano-3-fluorophenyl) 4-[3-(4-heptylcyclohexyl)propoxy]benzoate
CID 54147544
(4-butyl-2-cyanophenyl) 3-cyano-4-heptoxybenzoate
CID 20571554

Frequently Asked Questions

What is the IUPAC name of [4-(4-octylcyclohexyl)cyclohexyl] 3-cyano-4-octoxybenzoate?
The IUPAC name of [4-(4-octylcyclohexyl)cyclohexyl] 3-cyano-4-octoxybenzoate (CID 19847031) is [4-(4-octylcyclohexyl)cyclohexyl] 3-cyano-4-octoxybenzoate.
What is the SMILES notation for [4-(4-octylcyclohexyl)cyclohexyl] 3-cyano-4-octoxybenzoate?
The canonical SMILES for [4-(4-octylcyclohexyl)cyclohexyl] 3-cyano-4-octoxybenzoate is CCCCCCCCOc1ccc(C(=O)OC2CCC(C3CCC(CCCCCCCC)CC3)CC2)cc1C#N.
What is the InChIKey of [4-(4-octylcyclohexyl)cyclohexyl] 3-cyano-4-octoxybenzoate?
The InChIKey is MHKWNLLWUDLBHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H57NO3/c1-3-5-7-9-11-13-15-29-16-18-30(19-17-29)31-20-23-34(24-21-31)40-36(38)32-22-25-35(33(27-32)28-37)39-26-14-12-10-8-6-4-2/h22,25,27,29-31,34H,3-21,23-24,26H2,1-2H3.
What are the key properties of [4-(4-octylcyclohexyl)cyclohexyl] 3-cyano-4-octoxybenzoate?
[4-(4-octylcyclohexyl)cyclohexyl] 3-cyano-4-octoxybenzoate has a molecular weight of 551.86 g/mol, XLogP of 10.57, 18 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-octylcyclohexyl)cyclohexyl] 3-cyano-4-octoxybenzoate is sourced from PubChem (CID 19847031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).