13-tert-butyl-13-methylpentacosane

C30H62 — CID 91013833

IUPAC13-tert-butyl-13-methylpentacosane
SMILESCCCCCCCCCCCCC(C)(CCCCCCCCCCCC)C(C)(C)C
InChIInChI=1S/C30H62/c1-7-9-11-13-15-17-19-21-23-25-27-30(6,29(3,4)5)28-26-24-22-20-18-16-14-12-10-8-2/h7-28H2,1-6H3
InChIKeyJHJFVYLBMACEAQ-UHFFFAOYSA-N
MW422.83 g/mol
LogP11.66
Rot. Bonds22

About 13-tert-butyl-13-methylpentacosane

13-tert-butyl-13-methylpentacosane (PubChem CID 91013833) has the molecular formula C30H62 and a molecular weight of 422.83 g/mol. Its IUPAC name is 13-tert-butyl-13-methylpentacosane.

Molecular Properties

Compound Name13-tert-butyl-13-methylpentacosane
PubChem CID91013833
Molecular FormulaC30H62
Molecular Weight422.83 g/mol
Exact Mass422.49
IUPAC Name13-tert-butyl-13-methylpentacosane
SMILESCCCCCCCCCCCCC(C)(CCCCCCCCCCCC)C(C)(C)C
InChIInChI=1S/C30H62/c1-7-9-11-13-15-17-19-21-23-25-27-30(6,29(3,4)5)28-26-24-22-20-18-16-14-12-10-8-2/h7-28H2,1-6H3
InChIKeyJHJFVYLBMACEAQ-UHFFFAOYSA-N
XLogP11.66
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds22
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.83
LogP ≤ 511.66
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-methyl-9-octylicosane-10,10-diol
CID 141445276
11-methyl-11-nonylhenicosane
CID 19690388
13-methyl-13-octylhentriacontane
CID 173152457
16,16,21,21-tetramethylhexatriacontane
CID 174880889
2,2-dimethylpropane;heptane
CID 144531055
5-butyl-5-methylpentadecane
CID 174700907
azane;2,2-dimethylundecane
CID 172735807
2,2-dimethylundecane;hydrobromide
CID 172814192
5,5,6,6-tetramethyltridecane
CID 173349107
5-methyl-5-(trimethoxymethyl)tridecane
CID 150316109
10-tert-butylnonadecan-10-amine
CID 20837586
2,2-dimethylhenicosane-3,3-diol
CID 141289223

Frequently Asked Questions

What is the IUPAC name of 13-tert-butyl-13-methylpentacosane?
The IUPAC name of 13-tert-butyl-13-methylpentacosane (CID 91013833) is 13-tert-butyl-13-methylpentacosane.
What is the SMILES notation for 13-tert-butyl-13-methylpentacosane?
The canonical SMILES for 13-tert-butyl-13-methylpentacosane is CCCCCCCCCCCCC(C)(CCCCCCCCCCCC)C(C)(C)C.
What is the InChIKey of 13-tert-butyl-13-methylpentacosane?
The InChIKey is JHJFVYLBMACEAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H62/c1-7-9-11-13-15-17-19-21-23-25-27-30(6,29(3,4)5)28-26-24-22-20-18-16-14-12-10-8-2/h7-28H2,1-6H3.
What are the key properties of 13-tert-butyl-13-methylpentacosane?
13-tert-butyl-13-methylpentacosane has a molecular weight of 422.83 g/mol, XLogP of 11.66, 22 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 13-tert-butyl-13-methylpentacosane is sourced from PubChem (CID 91013833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).