1,3-ditert-butyl-5-methyl-2-(2-propan-2-yloxyethoxy)cyclohexane

C20H40O2 — CID 71251298

IUPAC1,3-ditert-butyl-5-methyl-2-(2-propan-2-yloxyethoxy)cyclohexane
SMILESCC1CC(C(C)(C)C)C(OCCOC(C)C)C(C(C)(C)C)C1
InChIInChI=1S/C20H40O2/c1-14(2)21-10-11-22-18-16(19(4,5)6)12-15(3)13-17(18)20(7,8)9/h14-18H,10-13H2,1-9H3
InChIKeyLZHANZDATRASNR-UHFFFAOYSA-N
MW312.54 g/mol
LogP5.55
Rot. Bonds5

About 1,3-ditert-butyl-5-methyl-2-(2-propan-2-yloxyethoxy)cyclohexane

1,3-ditert-butyl-5-methyl-2-(2-propan-2-yloxyethoxy)cyclohexane (PubChem CID 71251298) has the molecular formula C20H40O2 and a molecular weight of 312.54 g/mol. Its IUPAC name is 1,3-ditert-butyl-5-methyl-2-(2-propan-2-yloxyethoxy)cyclohexane.

Molecular Properties

Compound Name1,3-ditert-butyl-5-methyl-2-(2-propan-2-yloxyethoxy)cyclohexane
PubChem CID71251298
Molecular FormulaC20H40O2
Molecular Weight312.54 g/mol
Exact Mass312.30
IUPAC Name1,3-ditert-butyl-5-methyl-2-(2-propan-2-yloxyethoxy)cyclohexane
SMILESCC1CC(C(C)(C)C)C(OCCOC(C)C)C(C(C)(C)C)C1
InChIInChI=1S/C20H40O2/c1-14(2)21-10-11-22-18-16(19(4,5)6)12-15(3)13-17(18)20(7,8)9/h14-18H,10-13H2,1-9H3
InChIKeyLZHANZDATRASNR-UHFFFAOYSA-N
XLogP5.55
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500312.54
LogP ≤ 55.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

[4-methyl-2-(2-propan-2-yloxyethoxy)cyclohexyl]methanamine
CID 43428865
1,3-ditert-butyl-5-methyl-2-propan-2-ylcyclohexane
CID 140714074
4-tert-butyl-2-(2-propan-2-yloxyethoxy)cyclohexan-1-amine
CID 43184301
trans-(2R,6R)-2,6-ditert-butyl-4-methylcyclohexan-1-ol
CID 7037526
4-propan-2-yl-2-(2-propan-2-yloxyethoxy)cyclohexan-1-ol
CID 62708658
N-methyl-3-(2-propan-2-yloxyethoxy)cyclohexan-1-amine
CID 79618342
2-tert-butyl-6-ethyl-4-methylcyclohexan-1-ol
CID 123429982
3-(2-propan-2-yloxyethoxy)cyclobutan-1-one
CID 66368451
[2-(2-propan-2-yloxyethoxy)cyclohexyl]methanamine
CID 43428867
(3R)-1-propan-2-yl-3-(2-propan-2-yloxyethoxy)pyrrolidine
CID 167156195
4-methyl-N-(2-propan-2-yloxyethyl)cyclohexan-1-amine
CID 60690321
2-[2-[2-[2-[2-[2-(2-propan-2-yloxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propane
CID 87184275

Frequently Asked Questions

What is the IUPAC name of 1,3-ditert-butyl-5-methyl-2-(2-propan-2-yloxyethoxy)cyclohexane?
The IUPAC name of 1,3-ditert-butyl-5-methyl-2-(2-propan-2-yloxyethoxy)cyclohexane (CID 71251298) is 1,3-ditert-butyl-5-methyl-2-(2-propan-2-yloxyethoxy)cyclohexane.
What is the SMILES notation for 1,3-ditert-butyl-5-methyl-2-(2-propan-2-yloxyethoxy)cyclohexane?
The canonical SMILES for 1,3-ditert-butyl-5-methyl-2-(2-propan-2-yloxyethoxy)cyclohexane is CC1CC(C(C)(C)C)C(OCCOC(C)C)C(C(C)(C)C)C1.
What is the InChIKey of 1,3-ditert-butyl-5-methyl-2-(2-propan-2-yloxyethoxy)cyclohexane?
The InChIKey is LZHANZDATRASNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H40O2/c1-14(2)21-10-11-22-18-16(19(4,5)6)12-15(3)13-17(18)20(7,8)9/h14-18H,10-13H2,1-9H3.
What are the key properties of 1,3-ditert-butyl-5-methyl-2-(2-propan-2-yloxyethoxy)cyclohexane?
1,3-ditert-butyl-5-methyl-2-(2-propan-2-yloxyethoxy)cyclohexane has a molecular weight of 312.54 g/mol, XLogP of 5.55, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-ditert-butyl-5-methyl-2-(2-propan-2-yloxyethoxy)cyclohexane is sourced from PubChem (CID 71251298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).