[4-[4-(2-methoxyethyl)cyclohexyl]cyclohexyl] 4-(2-methoxyethyl)benzoate

C25H38O4 — CID 58090272

IUPAC[4-[4-(2-methoxyethyl)cyclohexyl]cyclohexyl] 4-(2-methoxyethyl)benzoate
SMILESCOCCc1ccc(C(=O)OC2CCC(C3CCC(CCOC)CC3)CC2)cc1
InChIInChI=1S/C25H38O4/c1-27-17-15-19-3-7-21(8-4-19)22-11-13-24(14-12-22)29-25(26)23-9-5-20(6-10-23)16-18-28-2/h5-6,9-10,19,21-22,24H,3-4,7-8,11-18H2,1-2H3
InChIKeyAQPOIFBNJHCJOT-UHFFFAOYSA-N
MW402.58 g/mol
LogP5.43
Rot. Bonds9

About [4-[4-(2-methoxyethyl)cyclohexyl]cyclohexyl] 4-(2-methoxyethyl)benzoate

[4-[4-(2-methoxyethyl)cyclohexyl]cyclohexyl] 4-(2-methoxyethyl)benzoate (PubChem CID 58090272) has the molecular formula C25H38O4 and a molecular weight of 402.58 g/mol. Its IUPAC name is [4-[4-(2-methoxyethyl)cyclohexyl]cyclohexyl] 4-(2-methoxyethyl)benzoate.

Molecular Properties

Compound Name[4-[4-(2-methoxyethyl)cyclohexyl]cyclohexyl] 4-(2-methoxyethyl)benzoate
PubChem CID58090272
Molecular FormulaC25H38O4
Molecular Weight402.58 g/mol
Exact Mass402.28
IUPAC Name[4-[4-(2-methoxyethyl)cyclohexyl]cyclohexyl] 4-(2-methoxyethyl)benzoate
SMILESCOCCc1ccc(C(=O)OC2CCC(C3CCC(CCOC)CC3)CC2)cc1
InChIInChI=1S/C25H38O4/c1-27-17-15-19-3-7-21(8-4-19)22-11-13-24(14-12-22)29-25(26)23-9-5-20(6-10-23)16-18-28-2/h5-6,9-10,19,21-22,24H,3-4,7-8,11-18H2,1-2H3
InChIKeyAQPOIFBNJHCJOT-UHFFFAOYSA-N
XLogP5.43
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.58
LogP ≤ 55.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [4-[4-(2-methoxyethyl)cyclohexyl]cyclohexyl] 4-(2-methoxyethyl)benzoate?
The IUPAC name of [4-[4-(2-methoxyethyl)cyclohexyl]cyclohexyl] 4-(2-methoxyethyl)benzoate (CID 58090272) is [4-[4-(2-methoxyethyl)cyclohexyl]cyclohexyl] 4-(2-methoxyethyl)benzoate.
What is the SMILES notation for [4-[4-(2-methoxyethyl)cyclohexyl]cyclohexyl] 4-(2-methoxyethyl)benzoate?
The canonical SMILES for [4-[4-(2-methoxyethyl)cyclohexyl]cyclohexyl] 4-(2-methoxyethyl)benzoate is COCCc1ccc(C(=O)OC2CCC(C3CCC(CCOC)CC3)CC2)cc1.
What is the InChIKey of [4-[4-(2-methoxyethyl)cyclohexyl]cyclohexyl] 4-(2-methoxyethyl)benzoate?
The InChIKey is AQPOIFBNJHCJOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H38O4/c1-27-17-15-19-3-7-21(8-4-19)22-11-13-24(14-12-22)29-25(26)23-9-5-20(6-10-23)16-18-28-2/h5-6,9-10,19,21-22,24H,3-4,7-8,11-18H2,1-2H3.
What are the key properties of [4-[4-(2-methoxyethyl)cyclohexyl]cyclohexyl] 4-(2-methoxyethyl)benzoate?
[4-[4-(2-methoxyethyl)cyclohexyl]cyclohexyl] 4-(2-methoxyethyl)benzoate has a molecular weight of 402.58 g/mol, XLogP of 5.43, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-(2-methoxyethyl)cyclohexyl]cyclohexyl] 4-(2-methoxyethyl)benzoate is sourced from PubChem (CID 58090272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).