[4-[2-(4-pentylcyclohexyl)ethyl]phenyl] 4-[4-(2-methylbutyl)phenyl]benzoate

C37H48O2 — CID 67912833

IUPAC[4-[2-(4-pentylcyclohexyl)ethyl]phenyl] 4-[4-(2-methylbutyl)phenyl]benzoate
SMILESCCCCCC1CCC(CCc2ccc(OC(=O)c3ccc(-c4ccc(CC(C)CC)cc4)cc3)cc2)CC1
InChIInChI=1S/C37H48O2/c1-4-6-7-8-29-9-11-30(12-10-29)13-14-31-17-25-36(26-18-31)39-37(38)35-23-21-34(22-24-35)33-19-15-32(16-20-33)27-28(3)5-2/h15-26,28-30H,4-14,27H2,1-3H3
InChIKeyVCXOVCZXSJMHNT-UHFFFAOYSA-N
MW524.79 g/mol
LogP10.48
Rot. Bonds13

About [4-[2-(4-pentylcyclohexyl)ethyl]phenyl] 4-[4-(2-methylbutyl)phenyl]benzoate

[4-[2-(4-pentylcyclohexyl)ethyl]phenyl] 4-[4-(2-methylbutyl)phenyl]benzoate (PubChem CID 67912833) has the molecular formula C37H48O2 and a molecular weight of 524.79 g/mol. Its IUPAC name is [4-[2-(4-pentylcyclohexyl)ethyl]phenyl] 4-[4-(2-methylbutyl)phenyl]benzoate.

Molecular Properties

Compound Name[4-[2-(4-pentylcyclohexyl)ethyl]phenyl] 4-[4-(2-methylbutyl)phenyl]benzoate
PubChem CID67912833
Molecular FormulaC37H48O2
Molecular Weight524.79 g/mol
Exact Mass524.37
IUPAC Name[4-[2-(4-pentylcyclohexyl)ethyl]phenyl] 4-[4-(2-methylbutyl)phenyl]benzoate
SMILESCCCCCC1CCC(CCc2ccc(OC(=O)c3ccc(-c4ccc(CC(C)CC)cc4)cc3)cc2)CC1
InChIInChI=1S/C37H48O2/c1-4-6-7-8-29-9-11-30(12-10-29)13-14-31-17-25-36(26-18-31)39-37(38)35-23-21-34(22-24-35)33-19-15-32(16-20-33)27-28(3)5-2/h15-26,28-30H,4-14,27H2,1-3H3
InChIKeyVCXOVCZXSJMHNT-UHFFFAOYSA-N
XLogP10.48
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.79
LogP ≤ 510.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-[(2S)-2-methylbutyl]phenyl] 4-[(4-heptylcyclohexyl)methoxy]benzoate
CID 54007754
[4-[2-(4-pentylcyclohexyl)ethyl]phenyl] 4-(5-methylheptoxy)benzoate
CID 67912903
(4-heptoxyphenyl) 4-[4-(2-methylbutyl)phenyl]benzoate
CID 619719
[4-(trifluoromethoxy)phenyl] 4-[4-(4-pentylcyclohexyl)butyl]benzoate
CID 54180213
[4-(4-octylcyclohexyl)phenyl] 4-butylbenzoate
CID 23334690
[4-[2-(4-propylcyclohexyl)ethyl]phenyl] 4-(3-methylpentoxy)benzoate
CID 67912894
[4-[4-(2-methylbutoxycarbonyl)phenyl]phenyl] 4-heptadecylbenzoate
CID 54088014
(4-hexylphenyl) 4-(4-pentylphenyl)benzoate
CID 54371034
[4-[(2S)-2-methylbutyl]phenyl] 4-(5-octylpyrimidin-2-yl)benzoate
CID 18632537
[4-[2-(4-hept-6-enylcyclohexyl)ethyl]phenyl] 4-[(6S)-6-methyloctoxy]benzoate
CID 54202486
[4-[(2S)-2-methylbutyl]phenyl] 4-(5-butylpyrimidin-2-yl)benzoate
CID 18632531
(4-butoxycarbonylphenyl) 4-(2-methylbutyl)benzoate
CID 91726754

Frequently Asked Questions

What is the IUPAC name of [4-[2-(4-pentylcyclohexyl)ethyl]phenyl] 4-[4-(2-methylbutyl)phenyl]benzoate?
The IUPAC name of [4-[2-(4-pentylcyclohexyl)ethyl]phenyl] 4-[4-(2-methylbutyl)phenyl]benzoate (CID 67912833) is [4-[2-(4-pentylcyclohexyl)ethyl]phenyl] 4-[4-(2-methylbutyl)phenyl]benzoate.
What is the SMILES notation for [4-[2-(4-pentylcyclohexyl)ethyl]phenyl] 4-[4-(2-methylbutyl)phenyl]benzoate?
The canonical SMILES for [4-[2-(4-pentylcyclohexyl)ethyl]phenyl] 4-[4-(2-methylbutyl)phenyl]benzoate is CCCCCC1CCC(CCc2ccc(OC(=O)c3ccc(-c4ccc(CC(C)CC)cc4)cc3)cc2)CC1.
What is the InChIKey of [4-[2-(4-pentylcyclohexyl)ethyl]phenyl] 4-[4-(2-methylbutyl)phenyl]benzoate?
The InChIKey is VCXOVCZXSJMHNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H48O2/c1-4-6-7-8-29-9-11-30(12-10-29)13-14-31-17-25-36(26-18-31)39-37(38)35-23-21-34(22-24-35)33-19-15-32(16-20-33)27-28(3)5-2/h15-26,28-30H,4-14,27H2,1-3H3.
What are the key properties of [4-[2-(4-pentylcyclohexyl)ethyl]phenyl] 4-[4-(2-methylbutyl)phenyl]benzoate?
[4-[2-(4-pentylcyclohexyl)ethyl]phenyl] 4-[4-(2-methylbutyl)phenyl]benzoate has a molecular weight of 524.79 g/mol, XLogP of 10.48, 13 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-(4-pentylcyclohexyl)ethyl]phenyl] 4-[4-(2-methylbutyl)phenyl]benzoate is sourced from PubChem (CID 67912833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).