[4-(4-butylbenzoyl)oxycyclohexyl] 4-butylbenzoate

C28H36O4 — CID 21028980

IUPAC[4-(4-butylbenzoyl)oxycyclohexyl] 4-butylbenzoate
SMILESCCCCc1ccc(C(=O)OC2CCC(OC(=O)c3ccc(CCCC)cc3)CC2)cc1
InChIInChI=1S/C28H36O4/c1-3-5-7-21-9-13-23(14-10-21)27(29)31-25-17-19-26(20-18-25)32-28(30)24-15-11-22(12-16-24)8-6-4-2/h9-16,25-26H,3-8,17-20H2,1-2H3
InChIKeyJBVIZCPLISFQNO-UHFFFAOYSA-N
MW436.59 g/mol
LogP6.70
Rot. Bonds10

About [4-(4-butylbenzoyl)oxycyclohexyl] 4-butylbenzoate

[4-(4-butylbenzoyl)oxycyclohexyl] 4-butylbenzoate (PubChem CID 21028980) has the molecular formula C28H36O4 and a molecular weight of 436.59 g/mol. Its IUPAC name is [4-(4-butylbenzoyl)oxycyclohexyl] 4-butylbenzoate.

Molecular Properties

Compound Name[4-(4-butylbenzoyl)oxycyclohexyl] 4-butylbenzoate
PubChem CID21028980
Molecular FormulaC28H36O4
Molecular Weight436.59 g/mol
Exact Mass436.26
IUPAC Name[4-(4-butylbenzoyl)oxycyclohexyl] 4-butylbenzoate
SMILESCCCCc1ccc(C(=O)OC2CCC(OC(=O)c3ccc(CCCC)cc3)CC2)cc1
InChIInChI=1S/C28H36O4/c1-3-5-7-21-9-13-23(14-10-21)27(29)31-25-17-19-26(20-18-25)32-28(30)24-15-11-22(12-16-24)8-6-4-2/h9-16,25-26H,3-8,17-20H2,1-2H3
InChIKeyJBVIZCPLISFQNO-UHFFFAOYSA-N
XLogP6.70
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.59
LogP ≤ 56.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[4-[4-(2-methoxyethyl)benzoyl]oxycyclohexyl] 4-(2-methoxyethyl)benzoate
CID 58090335
[4-[(E)-2-cyanoethenyl]cyclohexyl] 4-pentylbenzoate
CID 19613143
amino 4-butylbenzoate
CID 68976158
[4-(6-cyanohexa-3,5-dienyl)cyclohexyl] 4-butylbenzoate
CID 173304513
[5-(4-butylbenzoyl)oxy-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl] 4-butylbenzoate
CID 170674035
[4-(4-propylphenoxy)carbonylcyclohexyl] 4-propylbenzoate
CID 21053167
(4-cyano-4-propylcyclohexyl) 4-pentylbenzoate
CID 19819440
(4-cyano-4-heptylcyclohexyl) 4-pentylbenzoate
CID 19819361
ethyl 4-octylbenzoate
CID 19591720
heptyl 4-butylbenzoate
CID 530533
hexadecyl 4-butylbenzoate
CID 530539
octyl 4-butylbenzoate
CID 518663

Frequently Asked Questions

What is the IUPAC name of [4-(4-butylbenzoyl)oxycyclohexyl] 4-butylbenzoate?
The IUPAC name of [4-(4-butylbenzoyl)oxycyclohexyl] 4-butylbenzoate (CID 21028980) is [4-(4-butylbenzoyl)oxycyclohexyl] 4-butylbenzoate.
What is the SMILES notation for [4-(4-butylbenzoyl)oxycyclohexyl] 4-butylbenzoate?
The canonical SMILES for [4-(4-butylbenzoyl)oxycyclohexyl] 4-butylbenzoate is CCCCc1ccc(C(=O)OC2CCC(OC(=O)c3ccc(CCCC)cc3)CC2)cc1.
What is the InChIKey of [4-(4-butylbenzoyl)oxycyclohexyl] 4-butylbenzoate?
The InChIKey is JBVIZCPLISFQNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36O4/c1-3-5-7-21-9-13-23(14-10-21)27(29)31-25-17-19-26(20-18-25)32-28(30)24-15-11-22(12-16-24)8-6-4-2/h9-16,25-26H,3-8,17-20H2,1-2H3.
What are the key properties of [4-(4-butylbenzoyl)oxycyclohexyl] 4-butylbenzoate?
[4-(4-butylbenzoyl)oxycyclohexyl] 4-butylbenzoate has a molecular weight of 436.59 g/mol, XLogP of 6.70, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-butylbenzoyl)oxycyclohexyl] 4-butylbenzoate is sourced from PubChem (CID 21028980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).