2,6-ditert-butyl-4-[2-(octadecoxymethoxy)ethyl]cyclohexan-1-ol

C35H70O3 — CID 118528117

IUPAC2,6-ditert-butyl-4-[2-(octadecoxymethoxy)ethyl]cyclohexan-1-ol
SMILESCCCCCCCCCCCCCCCCCCOCOCCC1CC(C(C)(C)C)C(O)C(C(C)(C)C)C1
InChIInChI=1S/C35H70O3/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-25-37-29-38-26-24-30-27-31(34(2,3)4)33(36)32(28-30)35(5,6)7/h30-33,36H,8-29H2,1-7H3
InChIKeyYEXOQPZUKICHFW-UHFFFAOYSA-N
MW538.94 g/mol
LogP10.72
Rot. Bonds22

About 2,6-ditert-butyl-4-[2-(octadecoxymethoxy)ethyl]cyclohexan-1-ol

2,6-ditert-butyl-4-[2-(octadecoxymethoxy)ethyl]cyclohexan-1-ol (PubChem CID 118528117) has the molecular formula C35H70O3 and a molecular weight of 538.94 g/mol. Its IUPAC name is 2,6-ditert-butyl-4-[2-(octadecoxymethoxy)ethyl]cyclohexan-1-ol.

Molecular Properties

Compound Name2,6-ditert-butyl-4-[2-(octadecoxymethoxy)ethyl]cyclohexan-1-ol
PubChem CID118528117
Molecular FormulaC35H70O3
Molecular Weight538.94 g/mol
Exact Mass538.53
IUPAC Name2,6-ditert-butyl-4-[2-(octadecoxymethoxy)ethyl]cyclohexan-1-ol
SMILESCCCCCCCCCCCCCCCCCCOCOCCC1CC(C(C)(C)C)C(O)C(C(C)(C)C)C1
InChIInChI=1S/C35H70O3/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-25-37-29-38-26-24-30-27-31(34(2,3)4)33(36)32(28-30)35(5,6)7/h30-33,36H,8-29H2,1-7H3
InChIKeyYEXOQPZUKICHFW-UHFFFAOYSA-N
XLogP10.72
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds22
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.94
LogP ≤ 510.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2,6-ditert-butyl-4-[6-(3,5-ditert-butyl-4-hydroxycyclohexyl)hexyl]cyclohexan-1-ol
CID 140706127
1-(hexoxymethoxy)-6,6-dimethylheptane
CID 171457767
2-(2-heptoxyethyl)cyclopentan-1-ol
CID 79563672
3-(2-heptoxyethyl)pyrrolidine
CID 114795978
[(2R,4R)-4-(hexadecoxymethyl)oxetan-2-yl]methanol
CID 139910442
1-decoxydocosane
CID 87077677
1-dodecoxyhexadecane
CID 22256973
1-heptoxydocosane
CID 91692957
1-(6-pentadecoxyhexoxy)pentadecane
CID 139884766
1-heptacosoxyheptacosane
CID 57287180
1-(6-octadecoxyhexoxy)octadecane
CID 139884769
1-(7-tetradecoxyheptoxy)tetradecane
CID 139884729

Frequently Asked Questions

What is the IUPAC name of 2,6-ditert-butyl-4-[2-(octadecoxymethoxy)ethyl]cyclohexan-1-ol?
The IUPAC name of 2,6-ditert-butyl-4-[2-(octadecoxymethoxy)ethyl]cyclohexan-1-ol (CID 118528117) is 2,6-ditert-butyl-4-[2-(octadecoxymethoxy)ethyl]cyclohexan-1-ol.
What is the SMILES notation for 2,6-ditert-butyl-4-[2-(octadecoxymethoxy)ethyl]cyclohexan-1-ol?
The canonical SMILES for 2,6-ditert-butyl-4-[2-(octadecoxymethoxy)ethyl]cyclohexan-1-ol is CCCCCCCCCCCCCCCCCCOCOCCC1CC(C(C)(C)C)C(O)C(C(C)(C)C)C1.
What is the InChIKey of 2,6-ditert-butyl-4-[2-(octadecoxymethoxy)ethyl]cyclohexan-1-ol?
The InChIKey is YEXOQPZUKICHFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H70O3/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-25-37-29-38-26-24-30-27-31(34(2,3)4)33(36)32(28-30)35(5,6)7/h30-33,36H,8-29H2,1-7H3.
What are the key properties of 2,6-ditert-butyl-4-[2-(octadecoxymethoxy)ethyl]cyclohexan-1-ol?
2,6-ditert-butyl-4-[2-(octadecoxymethoxy)ethyl]cyclohexan-1-ol has a molecular weight of 538.94 g/mol, XLogP of 10.72, 22 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-ditert-butyl-4-[2-(octadecoxymethoxy)ethyl]cyclohexan-1-ol is sourced from PubChem (CID 118528117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).