[4-(4-nonylcyclohexyl)cyclohexyl] 3-chloro-4-hexylbenzoate

C34H55ClO2 — CID 19846828

IUPAC[4-(4-nonylcyclohexyl)cyclohexyl] 3-chloro-4-hexylbenzoate
SMILESCCCCCCCCCC1CCC(C2CCC(OC(=O)c3ccc(CCCCCC)c(Cl)c3)CC2)CC1
InChIInChI=1S/C34H55ClO2/c1-3-5-7-9-10-11-12-14-27-16-18-28(19-17-27)29-22-24-32(25-23-29)37-34(36)31-21-20-30(33(35)26-31)15-13-8-6-4-2/h20-21,26-29,32H,3-19,22-25H2,1-2H3
InChIKeyCQZMIXLAIWXJCQ-UHFFFAOYSA-N
MW531.27 g/mol
LogP11.13
Rot. Bonds16

About [4-(4-nonylcyclohexyl)cyclohexyl] 3-chloro-4-hexylbenzoate

[4-(4-nonylcyclohexyl)cyclohexyl] 3-chloro-4-hexylbenzoate (PubChem CID 19846828) has the molecular formula C34H55ClO2 and a molecular weight of 531.27 g/mol. Its IUPAC name is [4-(4-nonylcyclohexyl)cyclohexyl] 3-chloro-4-hexylbenzoate.

Molecular Properties

Compound Name[4-(4-nonylcyclohexyl)cyclohexyl] 3-chloro-4-hexylbenzoate
PubChem CID19846828
Molecular FormulaC34H55ClO2
Molecular Weight531.27 g/mol
Exact Mass530.39
IUPAC Name[4-(4-nonylcyclohexyl)cyclohexyl] 3-chloro-4-hexylbenzoate
SMILESCCCCCCCCCC1CCC(C2CCC(OC(=O)c3ccc(CCCCCC)c(Cl)c3)CC2)CC1
InChIInChI=1S/C34H55ClO2/c1-3-5-7-9-10-11-12-14-27-16-18-28(19-17-27)29-22-24-32(25-23-29)37-34(36)31-21-20-30(33(35)26-31)15-13-8-6-4-2/h20-21,26-29,32H,3-19,22-25H2,1-2H3
InChIKeyCQZMIXLAIWXJCQ-UHFFFAOYSA-N
XLogP11.13
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.27
LogP ≤ 511.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze [4-(4-nonylcyclohexyl)cyclohexyl] 3-chloro-4-hexylbenzoate with MolForge

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Related Compounds

[4-(4-pentylcyclohexyl)cyclohexyl] 3-bromo-4-nonoxybenzoate
CID 19847125
[4-(4-pentylcyclohexyl)cyclohexyl] 4-pentoxybenzoate
CID 58019637
[4-(4-heptylcyclohexyl)cyclohexyl] 3-fluoro-4-heptoxybenzoate
CID 19847030
(4-pentylcyclohexyl) 4-phenylbenzoate
CID 174910448
[4-(4-octylcyclohexyl)cyclohexyl] 3-cyano-4-octoxybenzoate
CID 19847031
[4-(4-hexylcyclohexyl)cyclohexyl] 3-cyano-4-nonoxybenzoate
CID 19846955
2-chloro-4-[2-[4-(4-hexylcyclohexyl)cyclohexyl]ethynyl]-1-pentylbenzene
CID 19984662
(4-methylcyclohexyl) 4-(4-octylcyclohexyl)benzoate
CID 23334882
ethyl [4-(4-pentylcyclohexyl)cyclohexyl] carbonate
CID 70479320
(4-heptylcyclohexyl) 4-[3-(2-pentylcyclohexyl)propoxy]benzoate
CID 56987562
(4-pentylcyclohexyl) 4-[3-(2-pentylcyclohexyl)propoxy]benzoate
CID 57223862
(4-pentylcyclohexyl) 3-fluoro-4-[4-(1,1,2,3,3,3-hexafluoropropoxy)phenyl]benzoate
CID 22080091

Frequently Asked Questions

What is the IUPAC name of [4-(4-nonylcyclohexyl)cyclohexyl] 3-chloro-4-hexylbenzoate?
The IUPAC name of [4-(4-nonylcyclohexyl)cyclohexyl] 3-chloro-4-hexylbenzoate (CID 19846828) is [4-(4-nonylcyclohexyl)cyclohexyl] 3-chloro-4-hexylbenzoate.
What is the SMILES notation for [4-(4-nonylcyclohexyl)cyclohexyl] 3-chloro-4-hexylbenzoate?
The canonical SMILES for [4-(4-nonylcyclohexyl)cyclohexyl] 3-chloro-4-hexylbenzoate is CCCCCCCCCC1CCC(C2CCC(OC(=O)c3ccc(CCCCCC)c(Cl)c3)CC2)CC1.
What is the InChIKey of [4-(4-nonylcyclohexyl)cyclohexyl] 3-chloro-4-hexylbenzoate?
The InChIKey is CQZMIXLAIWXJCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H55ClO2/c1-3-5-7-9-10-11-12-14-27-16-18-28(19-17-27)29-22-24-32(25-23-29)37-34(36)31-21-20-30(33(35)26-31)15-13-8-6-4-2/h20-21,26-29,32H,3-19,22-25H2,1-2H3.
What are the key properties of [4-(4-nonylcyclohexyl)cyclohexyl] 3-chloro-4-hexylbenzoate?
[4-(4-nonylcyclohexyl)cyclohexyl] 3-chloro-4-hexylbenzoate has a molecular weight of 531.27 g/mol, XLogP of 11.13, 16 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-nonylcyclohexyl)cyclohexyl] 3-chloro-4-hexylbenzoate is sourced from PubChem (CID 19846828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).