[4-(4-pentylcyclohexyl)phenyl] 4-(8-propanoyloxyoctoxy)benzoate

C35H50O5 — CID 58027848

IUPAC[4-(4-pentylcyclohexyl)phenyl] 4-(8-propanoyloxyoctoxy)benzoate
SMILESCCCCCC1CCC(c2ccc(OC(=O)c3ccc(OCCCCCCCCOC(=O)CC)cc3)cc2)CC1
InChIInChI=1S/C35H50O5/c1-3-5-10-13-28-14-16-29(17-15-28)30-18-24-33(25-19-30)40-35(37)31-20-22-32(23-21-31)38-26-11-8-6-7-9-12-27-39-34(36)4-2/h18-25,28-29H,3-17,26-27H2,1-2H3
InChIKeyCEPJARNPTDSDKH-UHFFFAOYSA-N
MW550.78 g/mol
LogP9.43
Rot. Bonds18

About [4-(4-pentylcyclohexyl)phenyl] 4-(8-propanoyloxyoctoxy)benzoate

[4-(4-pentylcyclohexyl)phenyl] 4-(8-propanoyloxyoctoxy)benzoate (PubChem CID 58027848) has the molecular formula C35H50O5 and a molecular weight of 550.78 g/mol. Its IUPAC name is [4-(4-pentylcyclohexyl)phenyl] 4-(8-propanoyloxyoctoxy)benzoate.

Molecular Properties

Compound Name[4-(4-pentylcyclohexyl)phenyl] 4-(8-propanoyloxyoctoxy)benzoate
PubChem CID58027848
Molecular FormulaC35H50O5
Molecular Weight550.78 g/mol
Exact Mass550.37
IUPAC Name[4-(4-pentylcyclohexyl)phenyl] 4-(8-propanoyloxyoctoxy)benzoate
SMILESCCCCCC1CCC(c2ccc(OC(=O)c3ccc(OCCCCCCCCOC(=O)CC)cc3)cc2)CC1
InChIInChI=1S/C35H50O5/c1-3-5-10-13-28-14-16-29(17-15-28)30-18-24-33(25-19-30)40-35(37)31-20-22-32(23-21-31)38-26-11-8-6-7-9-12-27-39-34(36)4-2/h18-25,28-29H,3-17,26-27H2,1-2H3
InChIKeyCEPJARNPTDSDKH-UHFFFAOYSA-N
XLogP9.43
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds18
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.78
LogP ≤ 59.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-propoxyphenyl) 4-(4-octylcyclohexyl)benzoate
CID 23334653
[4-(6-prop-2-enoyloxyhexoxy)phenyl] 4-[4-(4-pentylcyclohexyl)phenyl]benzoate
CID 156734561
2-[4-(4-pentylcyclohexyl)phenoxy]ethyl propanoate
CID 166645664
[4-(6-propanoyloxyhexoxy)phenyl] 4-heptoxybenzoate
CID 143562432
(4-sulfanylphenyl) 4-(4-hexylcyclohexyl)benzoate
CID 173376277
(4-methylphenyl) 4-(4-pentylcyclohexyl)benzoate
CID 23334784
[4-(4-pentylcyclohexyl)phenyl] 4-prop-2-enoxybenzoate
CID 71345427
(4-cyanophenyl) 4-(4-heptylcyclohexyl)benzoate
CID 20544641
[4-(4-octylcyclohexyl)phenyl] 4-butylbenzoate
CID 23334690
(4-cyclohexylphenyl) 4-decoxybenzoate
CID 70557879
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

Frequently Asked Questions

What is the IUPAC name of [4-(4-pentylcyclohexyl)phenyl] 4-(8-propanoyloxyoctoxy)benzoate?
The IUPAC name of [4-(4-pentylcyclohexyl)phenyl] 4-(8-propanoyloxyoctoxy)benzoate (CID 58027848) is [4-(4-pentylcyclohexyl)phenyl] 4-(8-propanoyloxyoctoxy)benzoate.
What is the SMILES notation for [4-(4-pentylcyclohexyl)phenyl] 4-(8-propanoyloxyoctoxy)benzoate?
The canonical SMILES for [4-(4-pentylcyclohexyl)phenyl] 4-(8-propanoyloxyoctoxy)benzoate is CCCCCC1CCC(c2ccc(OC(=O)c3ccc(OCCCCCCCCOC(=O)CC)cc3)cc2)CC1.
What is the InChIKey of [4-(4-pentylcyclohexyl)phenyl] 4-(8-propanoyloxyoctoxy)benzoate?
The InChIKey is CEPJARNPTDSDKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H50O5/c1-3-5-10-13-28-14-16-29(17-15-28)30-18-24-33(25-19-30)40-35(37)31-20-22-32(23-21-31)38-26-11-8-6-7-9-12-27-39-34(36)4-2/h18-25,28-29H,3-17,26-27H2,1-2H3.
What are the key properties of [4-(4-pentylcyclohexyl)phenyl] 4-(8-propanoyloxyoctoxy)benzoate?
[4-(4-pentylcyclohexyl)phenyl] 4-(8-propanoyloxyoctoxy)benzoate has a molecular weight of 550.78 g/mol, XLogP of 9.43, 18 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-pentylcyclohexyl)phenyl] 4-(8-propanoyloxyoctoxy)benzoate is sourced from PubChem (CID 58027848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).