9-tert-butyl-14-octyldocosane

C34H70 — CID 166495626

IUPAC9-tert-butyl-14-octyldocosane
SMILESCCCCCCCCC(CCCCCCCC)CCCCC(CCCCCCCC)C(C)(C)C
InChIInChI=1S/C34H70/c1-7-10-13-16-19-22-27-32(28-23-20-17-14-11-8-2)29-25-26-31-33(34(4,5)6)30-24-21-18-15-12-9-3/h32-33H,7-31H2,1-6H3
InChIKeyBODXYQOHVKQOHD-UHFFFAOYSA-N
MW478.93 g/mol
LogP13.08
Rot. Bonds26

About 9-tert-butyl-14-octyldocosane

9-tert-butyl-14-octyldocosane (PubChem CID 166495626) has the molecular formula C34H70 and a molecular weight of 478.93 g/mol. Its IUPAC name is 9-tert-butyl-14-octyldocosane.

Molecular Properties

Compound Name9-tert-butyl-14-octyldocosane
PubChem CID166495626
Molecular FormulaC34H70
Molecular Weight478.93 g/mol
Exact Mass478.55
IUPAC Name9-tert-butyl-14-octyldocosane
SMILESCCCCCCCCC(CCCCCCCC)CCCCC(CCCCCCCC)C(C)(C)C
InChIInChI=1S/C34H70/c1-7-10-13-16-19-22-27-32(28-23-20-17-14-11-8-2)29-25-26-31-33(34(4,5)6)30-24-21-18-15-12-9-3/h32-33H,7-31H2,1-6H3
InChIKeyBODXYQOHVKQOHD-UHFFFAOYSA-N
XLogP13.08
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds26
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.93
LogP ≤ 513.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

9-tert-butylhenicosane
CID 150708915
6-tert-butylundecane
CID 90714582
9-tert-butylheptadecane;9-tert-butylnonadecane;5-tert-butylnonane;7-tert-butylpentadecane;7-tert-butyltridecane;5-tert-butylundecane;6-tert-butylundecane;9-(2,2-dimethylpropyl)nonadecane;7-(2,2-dimethylpropyl)pentadecane;5-(2,2-dimethylpropyl)undecane;methane
CID 165097427
5-tert-butylnonane;7-tert-butyltridecane;5-tert-butylundecane;7-(2,2-dimethylpropyl)pentadecane;5-(2,2-dimethylpropyl)undecane;3-ethyl-2,2-dimethylheptane
CID 157082201
4-tert-butyldecane-1-thiol
CID 88900785
18-hexyl-53-octyl-13-pentyl-48-tetradecylnonahexacontane
CID 162711023
7-pentyltricosane
CID 90879409
7-pentylheptadecane
CID 528528
15-pentylheptatriacontane
CID 91048198
7-pentylnonadecane
CID 59903423
8-heptyloctadecane
CID 173205504
9-hexylicosane
CID 54443478

Frequently Asked Questions

What is the IUPAC name of 9-tert-butyl-14-octyldocosane?
The IUPAC name of 9-tert-butyl-14-octyldocosane (CID 166495626) is 9-tert-butyl-14-octyldocosane.
What is the SMILES notation for 9-tert-butyl-14-octyldocosane?
The canonical SMILES for 9-tert-butyl-14-octyldocosane is CCCCCCCCC(CCCCCCCC)CCCCC(CCCCCCCC)C(C)(C)C.
What is the InChIKey of 9-tert-butyl-14-octyldocosane?
The InChIKey is BODXYQOHVKQOHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H70/c1-7-10-13-16-19-22-27-32(28-23-20-17-14-11-8-2)29-25-26-31-33(34(4,5)6)30-24-21-18-15-12-9-3/h32-33H,7-31H2,1-6H3.
What are the key properties of 9-tert-butyl-14-octyldocosane?
9-tert-butyl-14-octyldocosane has a molecular weight of 478.93 g/mol, XLogP of 13.08, 26 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 9-tert-butyl-14-octyldocosane is sourced from PubChem (CID 166495626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).