9-tert-butylhenicosane

C25H52 — CID 150708915

IUPAC9-tert-butylhenicosane
SMILESCCCCCCCCCCCCC(CCCCCCCC)C(C)(C)C
InChIInChI=1S/C25H52/c1-6-8-10-12-14-15-16-17-19-21-23-24(25(3,4)5)22-20-18-13-11-9-7-2/h24H,6-23H2,1-5H3
InChIKeyJNLPUUFHPBVKEB-UHFFFAOYSA-N
MW352.69 g/mol
LogP9.71
Rot. Bonds18

About 9-tert-butylhenicosane

9-tert-butylhenicosane (PubChem CID 150708915) has the molecular formula C25H52 and a molecular weight of 352.69 g/mol. Its IUPAC name is 9-tert-butylhenicosane.

Molecular Properties

Compound Name9-tert-butylhenicosane
PubChem CID150708915
Molecular FormulaC25H52
Molecular Weight352.69 g/mol
Exact Mass352.41
IUPAC Name9-tert-butylhenicosane
SMILESCCCCCCCCCCCCC(CCCCCCCC)C(C)(C)C
InChIInChI=1S/C25H52/c1-6-8-10-12-14-15-16-17-19-21-23-24(25(3,4)5)22-20-18-13-11-9-7-2/h24H,6-23H2,1-5H3
InChIKeyJNLPUUFHPBVKEB-UHFFFAOYSA-N
XLogP9.71
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds18
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.69
LogP ≤ 59.71
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

6-tert-butylundecane
CID 90714582
9-tert-butyl-14-octyldocosane
CID 166495626
4-tert-butyldecane-1-thiol
CID 88900785
azane;(9Z,29Z)-19-tert-butyloctatriaconta-9,29-diene
CID 175292627
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
4-tert-butylundecanoic acid
CID 175010843
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
N,2-ditert-butyldodecan-1-amine
CID 83141382
N,2-ditert-butylundecan-1-amine
CID 83138846
3-ethyl-2,2-dimethylheptane
CID 20686447
3-hexyl-2-methylundecan-2-amine
CID 89005835
9-(2-chloropropan-2-yl)heptacosane
CID 151482832

Frequently Asked Questions

What is the IUPAC name of 9-tert-butylhenicosane?
The IUPAC name of 9-tert-butylhenicosane (CID 150708915) is 9-tert-butylhenicosane.
What is the SMILES notation for 9-tert-butylhenicosane?
The canonical SMILES for 9-tert-butylhenicosane is CCCCCCCCCCCCC(CCCCCCCC)C(C)(C)C.
What is the InChIKey of 9-tert-butylhenicosane?
The InChIKey is JNLPUUFHPBVKEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H52/c1-6-8-10-12-14-15-16-17-19-21-23-24(25(3,4)5)22-20-18-13-11-9-7-2/h24H,6-23H2,1-5H3.
What are the key properties of 9-tert-butylhenicosane?
9-tert-butylhenicosane has a molecular weight of 352.69 g/mol, XLogP of 9.71, 18 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 9-tert-butylhenicosane is sourced from PubChem (CID 150708915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).