[4-[2-[4-(cyclohexyloxymethoxy)cyclohexyl]ethyl]cyclohexyl] benzoate

C28H42O4 — CID 20724189

IUPAC[4-[2-[4-(cyclohexyloxymethoxy)cyclohexyl]ethyl]cyclohexyl] benzoate
SMILESO=C(OC1CCC(CCC2CCC(OCOC3CCCCC3)CC2)CC1)c1ccccc1
InChIInChI=1S/C28H42O4/c29-28(24-7-3-1-4-8-24)32-27-19-15-23(16-20-27)12-11-22-13-17-26(18-14-22)31-21-30-25-9-5-2-6-10-25/h1,3-4,7-8,22-23,25-27H,2,5-6,9-21H2
InChIKeyLDVPUFJFAHRMRL-UHFFFAOYSA-N
MW442.64 g/mol
LogP7.06
Rot. Bonds9

About [4-[2-[4-(cyclohexyloxymethoxy)cyclohexyl]ethyl]cyclohexyl] benzoate

[4-[2-[4-(cyclohexyloxymethoxy)cyclohexyl]ethyl]cyclohexyl] benzoate (PubChem CID 20724189) has the molecular formula C28H42O4 and a molecular weight of 442.64 g/mol. Its IUPAC name is [4-[2-[4-(cyclohexyloxymethoxy)cyclohexyl]ethyl]cyclohexyl] benzoate.

Molecular Properties

Compound Name[4-[2-[4-(cyclohexyloxymethoxy)cyclohexyl]ethyl]cyclohexyl] benzoate
PubChem CID20724189
Molecular FormulaC28H42O4
Molecular Weight442.64 g/mol
Exact Mass442.31
IUPAC Name[4-[2-[4-(cyclohexyloxymethoxy)cyclohexyl]ethyl]cyclohexyl] benzoate
SMILESO=C(OC1CCC(CCC2CCC(OCOC3CCCCC3)CC2)CC1)c1ccccc1
InChIInChI=1S/C28H42O4/c29-28(24-7-3-1-4-8-24)32-27-19-15-23(16-20-27)12-11-22-13-17-26(18-14-22)31-21-30-25-9-5-2-6-10-25/h1,3-4,7-8,22-23,25-27H,2,5-6,9-21H2
InChIKeyLDVPUFJFAHRMRL-UHFFFAOYSA-N
XLogP7.06
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.64
LogP ≤ 57.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-[2-[4-(cyclohexyloxymethoxy)cyclohexyl]ethyl]cyclohexyl] benzoate?
The IUPAC name of [4-[2-[4-(cyclohexyloxymethoxy)cyclohexyl]ethyl]cyclohexyl] benzoate (CID 20724189) is [4-[2-[4-(cyclohexyloxymethoxy)cyclohexyl]ethyl]cyclohexyl] benzoate.
What is the SMILES notation for [4-[2-[4-(cyclohexyloxymethoxy)cyclohexyl]ethyl]cyclohexyl] benzoate?
The canonical SMILES for [4-[2-[4-(cyclohexyloxymethoxy)cyclohexyl]ethyl]cyclohexyl] benzoate is O=C(OC1CCC(CCC2CCC(OCOC3CCCCC3)CC2)CC1)c1ccccc1.
What is the InChIKey of [4-[2-[4-(cyclohexyloxymethoxy)cyclohexyl]ethyl]cyclohexyl] benzoate?
The InChIKey is LDVPUFJFAHRMRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H42O4/c29-28(24-7-3-1-4-8-24)32-27-19-15-23(16-20-27)12-11-22-13-17-26(18-14-22)31-21-30-25-9-5-2-6-10-25/h1,3-4,7-8,22-23,25-27H,2,5-6,9-21H2.
What are the key properties of [4-[2-[4-(cyclohexyloxymethoxy)cyclohexyl]ethyl]cyclohexyl] benzoate?
[4-[2-[4-(cyclohexyloxymethoxy)cyclohexyl]ethyl]cyclohexyl] benzoate has a molecular weight of 442.64 g/mol, XLogP of 7.06, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-[4-(cyclohexyloxymethoxy)cyclohexyl]ethyl]cyclohexyl] benzoate is sourced from PubChem (CID 20724189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).