[4-(4-hexylcyclohexyl)cyclohexyl] 3-cyano-4-nonoxybenzoate

C35H55NO3 — CID 19846955

IUPAC[4-(4-hexylcyclohexyl)cyclohexyl] 3-cyano-4-nonoxybenzoate
SMILESCCCCCCCCCOc1ccc(C(=O)OC2CCC(C3CCC(CCCCCC)CC3)CC2)cc1C#N
InChIInChI=1S/C35H55NO3/c1-3-5-7-9-10-11-13-25-38-34-24-21-31(26-32(34)27-36)35(37)39-33-22-19-30(20-23-33)29-17-15-28(16-18-29)14-12-8-6-4-2/h21,24,26,28-30,33H,3-20,22-23,25H2,1-2H3
InChIKeyUIFURYBAZYDPHF-UHFFFAOYSA-N
MW537.83 g/mol
LogP10.18
Rot. Bonds17

About [4-(4-hexylcyclohexyl)cyclohexyl] 3-cyano-4-nonoxybenzoate

[4-(4-hexylcyclohexyl)cyclohexyl] 3-cyano-4-nonoxybenzoate (PubChem CID 19846955) has the molecular formula C35H55NO3 and a molecular weight of 537.83 g/mol. Its IUPAC name is [4-(4-hexylcyclohexyl)cyclohexyl] 3-cyano-4-nonoxybenzoate.

Molecular Properties

Compound Name[4-(4-hexylcyclohexyl)cyclohexyl] 3-cyano-4-nonoxybenzoate
PubChem CID19846955
Molecular FormulaC35H55NO3
Molecular Weight537.83 g/mol
Exact Mass537.42
IUPAC Name[4-(4-hexylcyclohexyl)cyclohexyl] 3-cyano-4-nonoxybenzoate
SMILESCCCCCCCCCOc1ccc(C(=O)OC2CCC(C3CCC(CCCCCC)CC3)CC2)cc1C#N
InChIInChI=1S/C35H55NO3/c1-3-5-7-9-10-11-13-25-38-34-24-21-31(26-32(34)27-36)35(37)39-33-22-19-30(20-23-33)29-17-15-28(16-18-29)14-12-8-6-4-2/h21,24,26,28-30,33H,3-20,22-23,25H2,1-2H3
InChIKeyUIFURYBAZYDPHF-UHFFFAOYSA-N
XLogP10.18
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.83
LogP ≤ 510.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [4-(4-hexylcyclohexyl)cyclohexyl] 3-cyano-4-nonoxybenzoate with MolForge

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Related Compounds

[4-(4-octylcyclohexyl)cyclohexyl] 3-cyano-4-octoxybenzoate
CID 19847031
[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-hexylcyclohexyl)cyclohexyl] 3-cyano-4-nonoxybenzoate?
The IUPAC name of [4-(4-hexylcyclohexyl)cyclohexyl] 3-cyano-4-nonoxybenzoate (CID 19846955) is [4-(4-hexylcyclohexyl)cyclohexyl] 3-cyano-4-nonoxybenzoate.
What is the SMILES notation for [4-(4-hexylcyclohexyl)cyclohexyl] 3-cyano-4-nonoxybenzoate?
The canonical SMILES for [4-(4-hexylcyclohexyl)cyclohexyl] 3-cyano-4-nonoxybenzoate is CCCCCCCCCOc1ccc(C(=O)OC2CCC(C3CCC(CCCCCC)CC3)CC2)cc1C#N.
What is the InChIKey of [4-(4-hexylcyclohexyl)cyclohexyl] 3-cyano-4-nonoxybenzoate?
The InChIKey is UIFURYBAZYDPHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H55NO3/c1-3-5-7-9-10-11-13-25-38-34-24-21-31(26-32(34)27-36)35(37)39-33-22-19-30(20-23-33)29-17-15-28(16-18-29)14-12-8-6-4-2/h21,24,26,28-30,33H,3-20,22-23,25H2,1-2H3.
What are the key properties of [4-(4-hexylcyclohexyl)cyclohexyl] 3-cyano-4-nonoxybenzoate?
[4-(4-hexylcyclohexyl)cyclohexyl] 3-cyano-4-nonoxybenzoate has a molecular weight of 537.83 g/mol, XLogP of 10.18, 17 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-hexylcyclohexyl)cyclohexyl] 3-cyano-4-nonoxybenzoate is sourced from PubChem (CID 19846955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).