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

C21H44O — CID 14195680

IUPAC5-butyl-5-ethyl-2,2-dimethyltridecan-3-ol
SMILESCCCCCCCCC(CC)(CCCC)CC(O)C(C)(C)C
InChIInChI=1S/C21H44O/c1-7-10-12-13-14-15-17-21(9-3,16-11-8-2)18-19(22)20(4,5)6/h19,22H,7-18H2,1-6H3
InChIKeyWGLXEHWNDFRHBO-UHFFFAOYSA-N
MW312.58 g/mol
LogP7.12
Rot. Bonds13

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

5-butyl-5-ethyl-2,2-dimethyltridecan-3-ol (PubChem CID 14195680) has the molecular formula C21H44O and a molecular weight of 312.58 g/mol. Its IUPAC name is 5-butyl-5-ethyl-2,2-dimethyltridecan-3-ol.

Molecular Properties

Compound Name5-butyl-5-ethyl-2,2-dimethyltridecan-3-ol
PubChem CID14195680
Molecular FormulaC21H44O
Molecular Weight312.58 g/mol
Exact Mass312.34
IUPAC Name5-butyl-5-ethyl-2,2-dimethyltridecan-3-ol
SMILESCCCCCCCCC(CC)(CCCC)CC(O)C(C)(C)C
InChIInChI=1S/C21H44O/c1-7-10-12-13-14-15-17-21(9-3,16-11-8-2)18-19(22)20(4,5)6/h19,22H,7-18H2,1-6H3
InChIKeyWGLXEHWNDFRHBO-UHFFFAOYSA-N
XLogP7.12
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds13
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500312.58
LogP ≤ 57.12
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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Related Compounds

7-butyl-7-ethyltetradecane
CID 174665936
4,4-dimethylhexadecan-3-ol
CID 168719984
10,10-dibutylicosane
CID 151498539
4-butyl-4-hexyl-2,2,6,6-tetramethylheptane-3,5-diol
CID 19375238
2,2-di(undecyl)tridecan-1-ol
CID 176610401
2,2-dioctyldecan-1-ol
CID 87374856
2-butyl-2-ethyldodecan-1-amine
CID 55195465
5-(chloromethyl)-5-ethyltetradecane
CID 66036048
5-(chloromethyl)-5-ethyldodecane
CID 66036047
19-hexadecyl-19-nonylnonatriacontane
CID 90913331
6,6-dipentylpentadecane
CID 152650171
9,9-dioctyloctadecane
CID 19690418

Frequently Asked Questions

What is the IUPAC name of 5-butyl-5-ethyl-2,2-dimethyltridecan-3-ol?
The IUPAC name of 5-butyl-5-ethyl-2,2-dimethyltridecan-3-ol (CID 14195680) is 5-butyl-5-ethyl-2,2-dimethyltridecan-3-ol.
What is the SMILES notation for 5-butyl-5-ethyl-2,2-dimethyltridecan-3-ol?
The canonical SMILES for 5-butyl-5-ethyl-2,2-dimethyltridecan-3-ol is CCCCCCCCC(CC)(CCCC)CC(O)C(C)(C)C.
What is the InChIKey of 5-butyl-5-ethyl-2,2-dimethyltridecan-3-ol?
The InChIKey is WGLXEHWNDFRHBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H44O/c1-7-10-12-13-14-15-17-21(9-3,16-11-8-2)18-19(22)20(4,5)6/h19,22H,7-18H2,1-6H3.
What are the key properties of 5-butyl-5-ethyl-2,2-dimethyltridecan-3-ol?
5-butyl-5-ethyl-2,2-dimethyltridecan-3-ol has a molecular weight of 312.58 g/mol, XLogP of 7.12, 13 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butyl-5-ethyl-2,2-dimethyltridecan-3-ol is sourced from PubChem (CID 14195680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).