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

C16H31NO — CID 20543091

IUPAC1-(2,2,4-trimethyl-3,4,4a,5,6,7,8,8a-octahydroquinolin-1-yl)butan-2-ol
SMILESCCC(O)CN1C2CCCCC2C(C)CC1(C)C
InChIInChI=1S/C16H31NO/c1-5-13(18)11-17-15-9-7-6-8-14(15)12(2)10-16(17,3)4/h12-15,18H,5-11H2,1-4H3
InChIKeyITRJUVGTXUHZIG-UHFFFAOYSA-N
MW253.43 g/mol
LogP3.44
Rot. Bonds3

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

1-(2,2,4-trimethyl-3,4,4a,5,6,7,8,8a-octahydroquinolin-1-yl)butan-2-ol (PubChem CID 20543091) has the molecular formula C16H31NO and a molecular weight of 253.43 g/mol. Its IUPAC name is 1-(2,2,4-trimethyl-3,4,4a,5,6,7,8,8a-octahydroquinolin-1-yl)butan-2-ol.

Molecular Properties

Compound Name1-(2,2,4-trimethyl-3,4,4a,5,6,7,8,8a-octahydroquinolin-1-yl)butan-2-ol
PubChem CID20543091
Molecular FormulaC16H31NO
Molecular Weight253.43 g/mol
Exact Mass253.24
IUPAC Name1-(2,2,4-trimethyl-3,4,4a,5,6,7,8,8a-octahydroquinolin-1-yl)butan-2-ol
SMILESCCC(O)CN1C2CCCCC2C(C)CC1(C)C
InChIInChI=1S/C16H31NO/c1-5-13(18)11-17-15-9-7-6-8-14(15)12(2)10-16(17,3)4/h12-15,18H,5-11H2,1-4H3
InChIKeyITRJUVGTXUHZIG-UHFFFAOYSA-N
XLogP3.44
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.43
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(2,2,4-trimethyl-3,4,4a,5,6,7,8,8a-octahydroquinolin-1-yl)butan-2-ol?
The IUPAC name of 1-(2,2,4-trimethyl-3,4,4a,5,6,7,8,8a-octahydroquinolin-1-yl)butan-2-ol (CID 20543091) is 1-(2,2,4-trimethyl-3,4,4a,5,6,7,8,8a-octahydroquinolin-1-yl)butan-2-ol.
What is the SMILES notation for 1-(2,2,4-trimethyl-3,4,4a,5,6,7,8,8a-octahydroquinolin-1-yl)butan-2-ol?
The canonical SMILES for 1-(2,2,4-trimethyl-3,4,4a,5,6,7,8,8a-octahydroquinolin-1-yl)butan-2-ol is CCC(O)CN1C2CCCCC2C(C)CC1(C)C.
What is the InChIKey of 1-(2,2,4-trimethyl-3,4,4a,5,6,7,8,8a-octahydroquinolin-1-yl)butan-2-ol?
The InChIKey is ITRJUVGTXUHZIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31NO/c1-5-13(18)11-17-15-9-7-6-8-14(15)12(2)10-16(17,3)4/h12-15,18H,5-11H2,1-4H3.
What are the key properties of 1-(2,2,4-trimethyl-3,4,4a,5,6,7,8,8a-octahydroquinolin-1-yl)butan-2-ol?
1-(2,2,4-trimethyl-3,4,4a,5,6,7,8,8a-octahydroquinolin-1-yl)butan-2-ol has a molecular weight of 253.43 g/mol, XLogP of 3.44, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2,4-trimethyl-3,4,4a,5,6,7,8,8a-octahydroquinolin-1-yl)butan-2-ol is sourced from PubChem (CID 20543091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).