octyl 4-(4-pentylcyclohexanecarbonyl)oxybenzoate

C27H42O4 — CID 139725405

IUPACoctyl 4-(4-pentylcyclohexanecarbonyl)oxybenzoate
SMILESCCCCCCCCOC(=O)c1ccc(OC(=O)C2CCC(CCCCC)CC2)cc1
InChIInChI=1S/C27H42O4/c1-3-5-7-8-9-11-21-30-26(28)23-17-19-25(20-18-23)31-27(29)24-15-13-22(14-16-24)12-10-6-4-2/h17-20,22,24H,3-16,21H2,1-2H3
InChIKeyHYPOXBGTJIREQO-UHFFFAOYSA-N
MW430.63 g/mol
LogP7.50
Rot. Bonds14

About octyl 4-(4-pentylcyclohexanecarbonyl)oxybenzoate

octyl 4-(4-pentylcyclohexanecarbonyl)oxybenzoate (PubChem CID 139725405) has the molecular formula C27H42O4 and a molecular weight of 430.63 g/mol. Its IUPAC name is octyl 4-(4-pentylcyclohexanecarbonyl)oxybenzoate.

Molecular Properties

Compound Nameoctyl 4-(4-pentylcyclohexanecarbonyl)oxybenzoate
PubChem CID139725405
Molecular FormulaC27H42O4
Molecular Weight430.63 g/mol
Exact Mass430.31
IUPAC Nameoctyl 4-(4-pentylcyclohexanecarbonyl)oxybenzoate
SMILESCCCCCCCCOC(=O)c1ccc(OC(=O)C2CCC(CCCCC)CC2)cc1
InChIInChI=1S/C27H42O4/c1-3-5-7-8-9-11-21-30-26(28)23-17-19-25(20-18-23)31-27(29)24-15-13-22(14-16-24)12-10-6-4-2/h17-20,22,24H,3-16,21H2,1-2H3
InChIKeyHYPOXBGTJIREQO-UHFFFAOYSA-N
XLogP7.50
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.63
LogP ≤ 57.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-dodecoxyphenyl) 4-pentylcyclohexane-1-carboxylate
CID 58240512
1-O-nonyl 4-O-[8-[4-[4-[4-(4-pentylcyclohexyl)cyclohexanecarbonyl]oxyphenoxy]carbonylphenoxy]octyl] butanedioate
CID 162775598
heptyl 4-[3-(4-pentylcyclohexyl)propoxy]benzoate
CID 54434645
[4-[4-(4-pentylcyclohexyl)cyclohexanecarbonyl]oxyphenyl] 4-(8-hydroxyoctoxy)benzoate
CID 162775643
8-[4-[4-[4-(4-pentylcyclohexyl)cyclohexanecarbonyl]oxyphenoxy]carbonylphenoxy]octyl 3,5-ditert-butyl-4-hydroxybenzoate
CID 163298204
[4-(4-hex-5-enylcyclohexanecarbonyl)oxyphenyl] 4-octoxybenzoate
CID 54220807
[4-(4-butylcyclohexanecarbonyl)oxyphenyl] 4-butylcyclohexane-1-carboxylate
CID 3093754
nonyl 6-[2-[4-(4-butylcyclohexanecarbonyl)oxyphenyl]ethynyl]pyridine-3-carboxylate
CID 101195962
[4-[3-(4-heptylcyclohexyl)propoxy]phenyl] 4-propylcyclohexane-1-carboxylate
CID 54472341
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-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
[4-(4-butylcyclohexanecarbonyl)oxyphenyl] 4-propylcyclohexane-1-carboxylate
CID 170898859

Frequently Asked Questions

What is the IUPAC name of octyl 4-(4-pentylcyclohexanecarbonyl)oxybenzoate?
The IUPAC name of octyl 4-(4-pentylcyclohexanecarbonyl)oxybenzoate (CID 139725405) is octyl 4-(4-pentylcyclohexanecarbonyl)oxybenzoate.
What is the SMILES notation for octyl 4-(4-pentylcyclohexanecarbonyl)oxybenzoate?
The canonical SMILES for octyl 4-(4-pentylcyclohexanecarbonyl)oxybenzoate is CCCCCCCCOC(=O)c1ccc(OC(=O)C2CCC(CCCCC)CC2)cc1.
What is the InChIKey of octyl 4-(4-pentylcyclohexanecarbonyl)oxybenzoate?
The InChIKey is HYPOXBGTJIREQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H42O4/c1-3-5-7-8-9-11-21-30-26(28)23-17-19-25(20-18-23)31-27(29)24-15-13-22(14-16-24)12-10-6-4-2/h17-20,22,24H,3-16,21H2,1-2H3.
What are the key properties of octyl 4-(4-pentylcyclohexanecarbonyl)oxybenzoate?
octyl 4-(4-pentylcyclohexanecarbonyl)oxybenzoate has a molecular weight of 430.63 g/mol, XLogP of 7.50, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for octyl 4-(4-pentylcyclohexanecarbonyl)oxybenzoate is sourced from PubChem (CID 139725405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).