[4-(4-pentylcyclohexyl)cyclohexyl] 3-bromo-4-nonoxybenzoate

C33H53BrO3 — CID 19847125

IUPAC[4-(4-pentylcyclohexyl)cyclohexyl] 3-bromo-4-nonoxybenzoate
SMILESCCCCCCCCCOc1ccc(C(=O)OC2CCC(C3CCC(CCCCC)CC3)CC2)cc1Br
InChIInChI=1S/C33H53BrO3/c1-3-5-7-8-9-10-12-24-36-32-23-20-29(25-31(32)34)33(35)37-30-21-18-28(19-22-30)27-16-14-26(15-17-27)13-11-6-4-2/h20,23,25-28,30H,3-19,21-22,24H2,1-2H3
InChIKeyDWLQIJIXJOMFKK-UHFFFAOYSA-N
MW577.69 g/mol
LogP10.68
Rot. Bonds16

About [4-(4-pentylcyclohexyl)cyclohexyl] 3-bromo-4-nonoxybenzoate

[4-(4-pentylcyclohexyl)cyclohexyl] 3-bromo-4-nonoxybenzoate (PubChem CID 19847125) has the molecular formula C33H53BrO3 and a molecular weight of 577.69 g/mol. Its IUPAC name is [4-(4-pentylcyclohexyl)cyclohexyl] 3-bromo-4-nonoxybenzoate.

Molecular Properties

Compound Name[4-(4-pentylcyclohexyl)cyclohexyl] 3-bromo-4-nonoxybenzoate
PubChem CID19847125
Molecular FormulaC33H53BrO3
Molecular Weight577.69 g/mol
Exact Mass576.32
IUPAC Name[4-(4-pentylcyclohexyl)cyclohexyl] 3-bromo-4-nonoxybenzoate
SMILESCCCCCCCCCOc1ccc(C(=O)OC2CCC(C3CCC(CCCCC)CC3)CC2)cc1Br
InChIInChI=1S/C33H53BrO3/c1-3-5-7-8-9-10-12-24-36-32-23-20-29(25-31(32)34)33(35)37-30-21-18-28(19-22-30)27-16-14-26(15-17-27)13-11-6-4-2/h20,23,25-28,30H,3-19,21-22,24H2,1-2H3
InChIKeyDWLQIJIXJOMFKK-UHFFFAOYSA-N
XLogP10.68
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.69
LogP ≤ 510.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[4-(4-heptylcyclohexyl)cyclohexyl] 3-fluoro-4-heptoxybenzoate
CID 19847030
[4-(4-octylcyclohexyl)cyclohexyl] 3-cyano-4-octoxybenzoate
CID 19847031
[4-(4-hexylcyclohexyl)cyclohexyl] 3-cyano-4-nonoxybenzoate
CID 19846955
[4-(4-pentylcyclohexyl)cyclohexyl] 4-pentoxybenzoate
CID 58019637
[4-(4-nonylcyclohexyl)cyclohexyl] 3-chloro-4-hexylbenzoate
CID 19846828
[4-[3-(4-heptylcyclohexyl)propoxy]phenyl] 3-fluoro-4-octoxybenzoate
CID 54558505
(4-heptylcyclohexyl) 4-[3-(2-pentylcyclohexyl)propoxy]benzoate
CID 56987562
(4-pentylcyclohexyl) 4-[3-(2-pentylcyclohexyl)propoxy]benzoate
CID 57223862
(4-pentylcyclohexyl) 4-phenylbenzoate
CID 174910448
[4-(4-octoxyphenyl)phenyl] 3-bromo-4-pentoxybenzoate
CID 19846838
[4-[3-(4-pentylcyclohexyl)propoxy]phenyl] 3-fluoro-4-pentoxybenzoate
CID 54157619
1-[3-bromo-4-(2-cyclopropylethoxy)phenyl]ethanone
CID 106202171

Frequently Asked Questions

What is the IUPAC name of [4-(4-pentylcyclohexyl)cyclohexyl] 3-bromo-4-nonoxybenzoate?
The IUPAC name of [4-(4-pentylcyclohexyl)cyclohexyl] 3-bromo-4-nonoxybenzoate (CID 19847125) is [4-(4-pentylcyclohexyl)cyclohexyl] 3-bromo-4-nonoxybenzoate.
What is the SMILES notation for [4-(4-pentylcyclohexyl)cyclohexyl] 3-bromo-4-nonoxybenzoate?
The canonical SMILES for [4-(4-pentylcyclohexyl)cyclohexyl] 3-bromo-4-nonoxybenzoate is CCCCCCCCCOc1ccc(C(=O)OC2CCC(C3CCC(CCCCC)CC3)CC2)cc1Br.
What is the InChIKey of [4-(4-pentylcyclohexyl)cyclohexyl] 3-bromo-4-nonoxybenzoate?
The InChIKey is DWLQIJIXJOMFKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H53BrO3/c1-3-5-7-8-9-10-12-24-36-32-23-20-29(25-31(32)34)33(35)37-30-21-18-28(19-22-30)27-16-14-26(15-17-27)13-11-6-4-2/h20,23,25-28,30H,3-19,21-22,24H2,1-2H3.
What are the key properties of [4-(4-pentylcyclohexyl)cyclohexyl] 3-bromo-4-nonoxybenzoate?
[4-(4-pentylcyclohexyl)cyclohexyl] 3-bromo-4-nonoxybenzoate has a molecular weight of 577.69 g/mol, XLogP of 10.68, 16 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-pentylcyclohexyl)cyclohexyl] 3-bromo-4-nonoxybenzoate is sourced from PubChem (CID 19847125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).