[4-[4-(4-pentylcyclohexyl)cyclohexanecarbonyl]oxyphenyl] 4-(8-hydroxyoctoxy)benzoate

C39H56O6 — CID 162775643

IUPAC[4-[4-(4-pentylcyclohexyl)cyclohexanecarbonyl]oxyphenyl] 4-(8-hydroxyoctoxy)benzoate
SMILESCCCCCC1CCC(C2CCC(C(=O)Oc3ccc(OC(=O)c4ccc(OCCCCCCCCO)cc4)cc3)CC2)CC1
InChIInChI=1S/C39H56O6/c1-2-3-8-11-30-12-14-31(15-13-30)32-16-18-33(19-17-32)38(41)44-36-24-26-37(27-25-36)45-39(42)34-20-22-35(23-21-34)43-29-10-7-5-4-6-9-28-40/h20-27,30-33,40H,2-19,28-29H2,1H3
InChIKeyYEFWAYPKQUDJIE-UHFFFAOYSA-N
MW620.87 g/mol
LogP9.72
Rot. Bonds18

About [4-[4-(4-pentylcyclohexyl)cyclohexanecarbonyl]oxyphenyl] 4-(8-hydroxyoctoxy)benzoate

[4-[4-(4-pentylcyclohexyl)cyclohexanecarbonyl]oxyphenyl] 4-(8-hydroxyoctoxy)benzoate (PubChem CID 162775643) has the molecular formula C39H56O6 and a molecular weight of 620.87 g/mol. Its IUPAC name is [4-[4-(4-pentylcyclohexyl)cyclohexanecarbonyl]oxyphenyl] 4-(8-hydroxyoctoxy)benzoate.

Molecular Properties

Compound Name[4-[4-(4-pentylcyclohexyl)cyclohexanecarbonyl]oxyphenyl] 4-(8-hydroxyoctoxy)benzoate
PubChem CID162775643
Molecular FormulaC39H56O6
Molecular Weight620.87 g/mol
Exact Mass620.41
IUPAC Name[4-[4-(4-pentylcyclohexyl)cyclohexanecarbonyl]oxyphenyl] 4-(8-hydroxyoctoxy)benzoate
SMILESCCCCCC1CCC(C2CCC(C(=O)Oc3ccc(OC(=O)c4ccc(OCCCCCCCCO)cc4)cc3)CC2)CC1
InChIInChI=1S/C39H56O6/c1-2-3-8-11-30-12-14-31(15-13-30)32-16-18-33(19-17-32)38(41)44-36-24-26-37(27-25-36)45-39(42)34-20-22-35(23-21-34)43-29-10-7-5-4-6-9-28-40/h20-27,30-33,40H,2-19,28-29H2,1H3
InChIKeyYEFWAYPKQUDJIE-UHFFFAOYSA-N
XLogP9.72
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds18
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.87
LogP ≤ 59.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[4-[4-(4-pentylcyclohexyl)cyclohexanecarbonyl]oxyphenyl] 4-[2-(6-hydroxyhexanoyloxy)ethoxy]benzoate
CID 169055155
1-O-nonyl 4-O-[8-[4-[4-[4-(4-pentylcyclohexyl)cyclohexanecarbonyl]oxyphenoxy]carbonylphenoxy]octyl] butanedioate
CID 162775598
(4-dodecoxyphenyl) 4-pentylcyclohexane-1-carboxylate
CID 58240512
4-O-[6-[6-[6-[6-[6-[4-(4-acetyloxyphenoxy)carbonylphenoxy]hexoxy]-6-oxohexoxy]-6-oxohexoxy]-6-oxohexoxy]-6-oxohexyl] 1-O-[8-[4-[4-[4-(4-pentylcyclohexyl)cyclohexanecarbonyl]oxyphenoxy]carbonylphenoxy]octyl] butanedioate
CID 164936534
[4-(4-hex-5-enylcyclohexanecarbonyl)oxyphenyl] 4-octoxybenzoate
CID 54220807
4-O-[6-[6-[6-[6-[6-[2-[2-[2-[2-[6-[6-[6-[6-(6-butanoyloxyhexanoyloxy)hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]ethoxy]ethoxy]ethoxy]ethoxy]-6-oxohexoxy]-6-oxohexoxy]-6-oxohexoxy]-6-oxohexoxy]-6-oxohexyl] 1-O-[8-[4-[4-[4-(4-pentylcyclohexyl)cyclohexanecarbonyl]oxyphenoxy]carbonylphenoxy]octyl] butanedioate
CID 162775595
8-[4-[4-[4-(4-pentylcyclohexyl)cyclohexanecarbonyl]oxyphenoxy]carbonylphenoxy]octyl 3,5-ditert-butyl-4-hydroxybenzoate
CID 163298204
octyl 4-(4-pentylcyclohexanecarbonyl)oxybenzoate
CID 139725405
4-O-[6-oxo-6-[6-oxo-6-[6-oxo-6-[6-oxo-6-[6-oxo-6-[6-oxo-6-[6-oxo-6-[6-oxo-6-[8-[4-[4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyphenoxy]carbonylphenoxy]octoxy]hexoxy]hexoxy]hexoxy]hexoxy]hexoxy]hexoxy]hexoxy]hexyl] 1-O-[8-[4-[4-[4-(4-pentylcyclohexyl)cyclohexanecarbonyl]oxyphenoxy]carbonylphenoxy]octyl] butanedioate
CID 162775589
[4-[3-(4-heptylcyclohexyl)propoxy]phenyl] 4-propylcyclohexane-1-carboxylate
CID 54472341
1-O-[6-oxo-6-[6-oxo-6-[6-oxo-6-[6-oxo-6-[6-oxo-6-[6-oxo-6-[8-[4-[4-[4-(4-pentylcyclohexyl)cyclohexanecarbonyl]oxyphenoxy]carbonylphenoxy]octoxy]hexoxy]hexoxy]hexoxy]hexoxy]hexoxy]hexyl] 4-O-(1,2,2,6,6-pentamethylpiperidin-4-yl) butanedioate
CID 175970520
[4-(4-pentylcyclohexyl)cyclohexyl] 4-pentoxybenzoate
CID 58019637

Frequently Asked Questions

What is the IUPAC name of [4-[4-(4-pentylcyclohexyl)cyclohexanecarbonyl]oxyphenyl] 4-(8-hydroxyoctoxy)benzoate?
The IUPAC name of [4-[4-(4-pentylcyclohexyl)cyclohexanecarbonyl]oxyphenyl] 4-(8-hydroxyoctoxy)benzoate (CID 162775643) is [4-[4-(4-pentylcyclohexyl)cyclohexanecarbonyl]oxyphenyl] 4-(8-hydroxyoctoxy)benzoate.
What is the SMILES notation for [4-[4-(4-pentylcyclohexyl)cyclohexanecarbonyl]oxyphenyl] 4-(8-hydroxyoctoxy)benzoate?
The canonical SMILES for [4-[4-(4-pentylcyclohexyl)cyclohexanecarbonyl]oxyphenyl] 4-(8-hydroxyoctoxy)benzoate is CCCCCC1CCC(C2CCC(C(=O)Oc3ccc(OC(=O)c4ccc(OCCCCCCCCO)cc4)cc3)CC2)CC1.
What is the InChIKey of [4-[4-(4-pentylcyclohexyl)cyclohexanecarbonyl]oxyphenyl] 4-(8-hydroxyoctoxy)benzoate?
The InChIKey is YEFWAYPKQUDJIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H56O6/c1-2-3-8-11-30-12-14-31(15-13-30)32-16-18-33(19-17-32)38(41)44-36-24-26-37(27-25-36)45-39(42)34-20-22-35(23-21-34)43-29-10-7-5-4-6-9-28-40/h20-27,30-33,40H,2-19,28-29H2,1H3.
What are the key properties of [4-[4-(4-pentylcyclohexyl)cyclohexanecarbonyl]oxyphenyl] 4-(8-hydroxyoctoxy)benzoate?
[4-[4-(4-pentylcyclohexyl)cyclohexanecarbonyl]oxyphenyl] 4-(8-hydroxyoctoxy)benzoate has a molecular weight of 620.87 g/mol, XLogP of 9.72, 18 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-(4-pentylcyclohexyl)cyclohexanecarbonyl]oxyphenyl] 4-(8-hydroxyoctoxy)benzoate is sourced from PubChem (CID 162775643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).