4-(3-ethyl-2,4-dihexyl-2-methyl-3,4,4a,5,6,7,8,8a-octahydroquinolin-1-yl)butan-1-ol

C28H55NO — CID 20543090

IUPAC4-(3-ethyl-2,4-dihexyl-2-methyl-3,4,4a,5,6,7,8,8a-octahydroquinolin-1-yl)butan-1-ol
SMILESCCCCCCC1C2CCCCC2N(CCCCO)C(C)(CCCCCC)C1CC
InChIInChI=1S/C28H55NO/c1-5-8-10-12-18-24-25-19-13-14-20-27(25)29(22-16-17-23-30)28(4,26(24)7-3)21-15-11-9-6-2/h24-27,30H,5-23H2,1-4H3
InChIKeyMLIWPOCZNWKNQN-UHFFFAOYSA-N
MW421.75 g/mol
LogP7.98
Rot. Bonds15

About 4-(3-ethyl-2,4-dihexyl-2-methyl-3,4,4a,5,6,7,8,8a-octahydroquinolin-1-yl)butan-1-ol

4-(3-ethyl-2,4-dihexyl-2-methyl-3,4,4a,5,6,7,8,8a-octahydroquinolin-1-yl)butan-1-ol (PubChem CID 20543090) has the molecular formula C28H55NO and a molecular weight of 421.75 g/mol. Its IUPAC name is 4-(3-ethyl-2,4-dihexyl-2-methyl-3,4,4a,5,6,7,8,8a-octahydroquinolin-1-yl)butan-1-ol.

Molecular Properties

Compound Name4-(3-ethyl-2,4-dihexyl-2-methyl-3,4,4a,5,6,7,8,8a-octahydroquinolin-1-yl)butan-1-ol
PubChem CID20543090
Molecular FormulaC28H55NO
Molecular Weight421.75 g/mol
Exact Mass421.43
IUPAC Name4-(3-ethyl-2,4-dihexyl-2-methyl-3,4,4a,5,6,7,8,8a-octahydroquinolin-1-yl)butan-1-ol
SMILESCCCCCCC1C2CCCCC2N(CCCCO)C(C)(CCCCCC)C1CC
InChIInChI=1S/C28H55NO/c1-5-8-10-12-18-24-25-19-13-14-20-27(25)29(22-16-17-23-30)28(4,26(24)7-3)21-15-11-9-6-2/h24-27,30H,5-23H2,1-4H3
InChIKeyMLIWPOCZNWKNQN-UHFFFAOYSA-N
XLogP7.98
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds15
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.75
LogP ≤ 57.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 4-(3-ethyl-2,4-dihexyl-2-methyl-3,4,4a,5,6,7,8,8a-octahydroquinolin-1-yl)butan-1-ol?
The IUPAC name of 4-(3-ethyl-2,4-dihexyl-2-methyl-3,4,4a,5,6,7,8,8a-octahydroquinolin-1-yl)butan-1-ol (CID 20543090) is 4-(3-ethyl-2,4-dihexyl-2-methyl-3,4,4a,5,6,7,8,8a-octahydroquinolin-1-yl)butan-1-ol.
What is the SMILES notation for 4-(3-ethyl-2,4-dihexyl-2-methyl-3,4,4a,5,6,7,8,8a-octahydroquinolin-1-yl)butan-1-ol?
The canonical SMILES for 4-(3-ethyl-2,4-dihexyl-2-methyl-3,4,4a,5,6,7,8,8a-octahydroquinolin-1-yl)butan-1-ol is CCCCCCC1C2CCCCC2N(CCCCO)C(C)(CCCCCC)C1CC.
What is the InChIKey of 4-(3-ethyl-2,4-dihexyl-2-methyl-3,4,4a,5,6,7,8,8a-octahydroquinolin-1-yl)butan-1-ol?
The InChIKey is MLIWPOCZNWKNQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H55NO/c1-5-8-10-12-18-24-25-19-13-14-20-27(25)29(22-16-17-23-30)28(4,26(24)7-3)21-15-11-9-6-2/h24-27,30H,5-23H2,1-4H3.
What are the key properties of 4-(3-ethyl-2,4-dihexyl-2-methyl-3,4,4a,5,6,7,8,8a-octahydroquinolin-1-yl)butan-1-ol?
4-(3-ethyl-2,4-dihexyl-2-methyl-3,4,4a,5,6,7,8,8a-octahydroquinolin-1-yl)butan-1-ol has a molecular weight of 421.75 g/mol, XLogP of 7.98, 15 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-ethyl-2,4-dihexyl-2-methyl-3,4,4a,5,6,7,8,8a-octahydroquinolin-1-yl)butan-1-ol is sourced from PubChem (CID 20543090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).