1-(2-tert-butyl-2,4-dimethylpentoxy)-1-ethylcyclooctane

C21H42O — CID 123823776

IUPAC1-(2-tert-butyl-2,4-dimethylpentoxy)-1-ethylcyclooctane
SMILESCCC1(OCC(C)(CC(C)C)C(C)(C)C)CCCCCCC1
InChIInChI=1S/C21H42O/c1-8-21(14-12-10-9-11-13-15-21)22-17-20(7,16-18(2)3)19(4,5)6/h18H,8-17H2,1-7H3
InChIKeyBHUGZUNXEMEMFB-UHFFFAOYSA-N
MW310.57 g/mol
LogP6.99
Rot. Bonds6

About 1-(2-tert-butyl-2,4-dimethylpentoxy)-1-ethylcyclooctane

1-(2-tert-butyl-2,4-dimethylpentoxy)-1-ethylcyclooctane (PubChem CID 123823776) has the molecular formula C21H42O and a molecular weight of 310.57 g/mol. Its IUPAC name is 1-(2-tert-butyl-2,4-dimethylpentoxy)-1-ethylcyclooctane.

Molecular Properties

Compound Name1-(2-tert-butyl-2,4-dimethylpentoxy)-1-ethylcyclooctane
PubChem CID123823776
Molecular FormulaC21H42O
Molecular Weight310.57 g/mol
Exact Mass310.32
IUPAC Name1-(2-tert-butyl-2,4-dimethylpentoxy)-1-ethylcyclooctane
SMILESCCC1(OCC(C)(CC(C)C)C(C)(C)C)CCCCCCC1
InChIInChI=1S/C21H42O/c1-8-21(14-12-10-9-11-13-15-21)22-17-20(7,16-18(2)3)19(4,5)6/h18H,8-17H2,1-7H3
InChIKeyBHUGZUNXEMEMFB-UHFFFAOYSA-N
XLogP6.99
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500310.57
LogP ≤ 56.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-(2-tert-butyl-2,4-dimethylpentoxy)-1-ethylcyclooctane?
The IUPAC name of 1-(2-tert-butyl-2,4-dimethylpentoxy)-1-ethylcyclooctane (CID 123823776) is 1-(2-tert-butyl-2,4-dimethylpentoxy)-1-ethylcyclooctane.
What is the SMILES notation for 1-(2-tert-butyl-2,4-dimethylpentoxy)-1-ethylcyclooctane?
The canonical SMILES for 1-(2-tert-butyl-2,4-dimethylpentoxy)-1-ethylcyclooctane is CCC1(OCC(C)(CC(C)C)C(C)(C)C)CCCCCCC1.
What is the InChIKey of 1-(2-tert-butyl-2,4-dimethylpentoxy)-1-ethylcyclooctane?
The InChIKey is BHUGZUNXEMEMFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H42O/c1-8-21(14-12-10-9-11-13-15-21)22-17-20(7,16-18(2)3)19(4,5)6/h18H,8-17H2,1-7H3.
What are the key properties of 1-(2-tert-butyl-2,4-dimethylpentoxy)-1-ethylcyclooctane?
1-(2-tert-butyl-2,4-dimethylpentoxy)-1-ethylcyclooctane has a molecular weight of 310.57 g/mol, XLogP of 6.99, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-tert-butyl-2,4-dimethylpentoxy)-1-ethylcyclooctane is sourced from PubChem (CID 123823776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).