3-tert-butyl-5-butyl-5-ethyl-2,2-dimethyltridecan-3-ol

C25H52O — CID 14195695

IUPAC3-tert-butyl-5-butyl-5-ethyl-2,2-dimethyltridecan-3-ol
SMILESCCCCCCCCC(CC)(CCCC)CC(O)(C(C)(C)C)C(C)(C)C
InChIInChI=1S/C25H52O/c1-10-13-15-16-17-18-20-24(12-3,19-14-11-2)21-25(26,22(4,5)6)23(7,8)9/h26H,10-21H2,1-9H3
InChIKeyFPKZKQCYXYXINV-UHFFFAOYSA-N
MW368.69 g/mol
LogP8.54
Rot. Bonds13

About 3-tert-butyl-5-butyl-5-ethyl-2,2-dimethyltridecan-3-ol

3-tert-butyl-5-butyl-5-ethyl-2,2-dimethyltridecan-3-ol (PubChem CID 14195695) has the molecular formula C25H52O and a molecular weight of 368.69 g/mol. Its IUPAC name is 3-tert-butyl-5-butyl-5-ethyl-2,2-dimethyltridecan-3-ol.

Molecular Properties

Compound Name3-tert-butyl-5-butyl-5-ethyl-2,2-dimethyltridecan-3-ol
PubChem CID14195695
Molecular FormulaC25H52O
Molecular Weight368.69 g/mol
Exact Mass368.40
IUPAC Name3-tert-butyl-5-butyl-5-ethyl-2,2-dimethyltridecan-3-ol
SMILESCCCCCCCCC(CC)(CCCC)CC(O)(C(C)(C)C)C(C)(C)C
InChIInChI=1S/C25H52O/c1-10-13-15-16-17-18-20-24(12-3,19-14-11-2)21-25(26,22(4,5)6)23(7,8)9/h26H,10-21H2,1-9H3
InChIKeyFPKZKQCYXYXINV-UHFFFAOYSA-N
XLogP8.54
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds13
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.69
LogP ≤ 58.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-5-butyl-5-ethyl-2,2-dimethyltridecan-3-ol?
The IUPAC name of 3-tert-butyl-5-butyl-5-ethyl-2,2-dimethyltridecan-3-ol (CID 14195695) is 3-tert-butyl-5-butyl-5-ethyl-2,2-dimethyltridecan-3-ol.
What is the SMILES notation for 3-tert-butyl-5-butyl-5-ethyl-2,2-dimethyltridecan-3-ol?
The canonical SMILES for 3-tert-butyl-5-butyl-5-ethyl-2,2-dimethyltridecan-3-ol is CCCCCCCCC(CC)(CCCC)CC(O)(C(C)(C)C)C(C)(C)C.
What is the InChIKey of 3-tert-butyl-5-butyl-5-ethyl-2,2-dimethyltridecan-3-ol?
The InChIKey is FPKZKQCYXYXINV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H52O/c1-10-13-15-16-17-18-20-24(12-3,19-14-11-2)21-25(26,22(4,5)6)23(7,8)9/h26H,10-21H2,1-9H3.
What are the key properties of 3-tert-butyl-5-butyl-5-ethyl-2,2-dimethyltridecan-3-ol?
3-tert-butyl-5-butyl-5-ethyl-2,2-dimethyltridecan-3-ol has a molecular weight of 368.69 g/mol, XLogP of 8.54, 13 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-5-butyl-5-ethyl-2,2-dimethyltridecan-3-ol is sourced from PubChem (CID 14195695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).