6-ethoxy-2,2,4-trimethyl-1H-quinoline;tridecan-1-ol

C27H47NO2 — CID 174453090

IUPAC6-ethoxy-2,2,4-trimethyl-1H-quinoline;tridecan-1-ol
SMILESCCCCCCCCCCCCCO.CCOc1ccc2c(c1)C(C)=CC(C)(C)N2
InChIInChI=1S/C14H19NO.C13H28O/c1-5-16-11-6-7-13-12(8-11)10(2)9-14(3,4)15-13;1-2-3-4-5-6-7-8-9-10-11-12-13-14/h6-9,15H,5H2,1-4H3;14H,2-13H2,1H3
InChIKeyIKERPHFWGWBQBO-UHFFFAOYSA-N
MW417.68 g/mol
LogP7.98
Rot. Bonds13

About 6-ethoxy-2,2,4-trimethyl-1H-quinoline;tridecan-1-ol

6-ethoxy-2,2,4-trimethyl-1H-quinoline;tridecan-1-ol (PubChem CID 174453090) has the molecular formula C27H47NO2 and a molecular weight of 417.68 g/mol. Its IUPAC name is 6-ethoxy-2,2,4-trimethyl-1H-quinoline;tridecan-1-ol.

Molecular Properties

Compound Name6-ethoxy-2,2,4-trimethyl-1H-quinoline;tridecan-1-ol
PubChem CID174453090
Molecular FormulaC27H47NO2
Molecular Weight417.68 g/mol
Exact Mass417.36
IUPAC Name6-ethoxy-2,2,4-trimethyl-1H-quinoline;tridecan-1-ol
SMILESCCCCCCCCCCCCCO.CCOc1ccc2c(c1)C(C)=CC(C)(C)N2
InChIInChI=1S/C14H19NO.C13H28O/c1-5-16-11-6-7-13-12(8-11)10(2)9-14(3,4)15-13;1-2-3-4-5-6-7-8-9-10-11-12-13-14/h6-9,15H,5H2,1-4H3;14H,2-13H2,1H3
InChIKeyIKERPHFWGWBQBO-UHFFFAOYSA-N
XLogP7.98
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.68
LogP ≤ 57.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

6-ethoxy-2,2,4-trimethyl-1H-quinoline;oxoiron
CID 67924358
2,2,4-trimethyl-6-[3-[(2,2,4-trimethyl-1H-quinolin-6-yl)oxy]-2,2-bis[(2,2,4-trimethyl-1H-quinolin-6-yl)oxymethyl]propoxy]-1H-quinoline
CID 70527981
2-tert-butyl-4-methoxyphenol;6-ethoxy-2,2,4-trimethyl-1H-quinoline
CID 174821422
2,2,4-trimethyl-6-(1,1,2,2,2-pentadeuterioethoxy)-1H-quinoline;hydrochloride
CID 167531367
6-ethoxy-2,2,4-trimethyl-1H-quinoline;phenoxymethyl prop-2-enoate
CID 174899316
6-[(2-methoxyphenyl)methoxy]-2,2,4-trimethyl-1H-quinoline
CID 45484204
6-ethoxy-2,2,4-trimethyl-1H-quinoline;6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromene-2-carboxylic acid
CID 122516802
6-ethoxy-2,2,4-trimethyl-1H-quinoline;N-propyl-N-[2-(2,4,6-trichlorophenoxy)ethyl]imidazole-1-carboxamide
CID 70279829
(2,2,4-trimethyl-1H-quinolin-6-yl) 4-chlorobenzoate
CID 698306
2,2,4-trimethyl-6-[4-[(2,2,4-trimethyl-1H-quinolin-6-yl)oxy]pentalen-2-yl]oxy-1H-quinoline
CID 88740757
9-(4-ethoxyphenoxy)nonan-1-ol
CID 138493488
(2,2,4-trimethyl-1H-quinolin-6-yl) adamantane-1-carboxylate
CID 3743194

Frequently Asked Questions

What is the IUPAC name of 6-ethoxy-2,2,4-trimethyl-1H-quinoline;tridecan-1-ol?
The IUPAC name of 6-ethoxy-2,2,4-trimethyl-1H-quinoline;tridecan-1-ol (CID 174453090) is 6-ethoxy-2,2,4-trimethyl-1H-quinoline;tridecan-1-ol.
What is the SMILES notation for 6-ethoxy-2,2,4-trimethyl-1H-quinoline;tridecan-1-ol?
The canonical SMILES for 6-ethoxy-2,2,4-trimethyl-1H-quinoline;tridecan-1-ol is CCCCCCCCCCCCCO.CCOc1ccc2c(c1)C(C)=CC(C)(C)N2.
What is the InChIKey of 6-ethoxy-2,2,4-trimethyl-1H-quinoline;tridecan-1-ol?
The InChIKey is IKERPHFWGWBQBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO.C13H28O/c1-5-16-11-6-7-13-12(8-11)10(2)9-14(3,4)15-13;1-2-3-4-5-6-7-8-9-10-11-12-13-14/h6-9,15H,5H2,1-4H3;14H,2-13H2,1H3.
What are the key properties of 6-ethoxy-2,2,4-trimethyl-1H-quinoline;tridecan-1-ol?
6-ethoxy-2,2,4-trimethyl-1H-quinoline;tridecan-1-ol has a molecular weight of 417.68 g/mol, XLogP of 7.98, 13 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethoxy-2,2,4-trimethyl-1H-quinoline;tridecan-1-ol is sourced from PubChem (CID 174453090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).