3,5,5-trimethyl-1-(5,6,7,8-tetrahydroquinolin-8-yl)hexan-1-one

C18H27NO — CID 115782125

IUPAC3,5,5-trimethyl-1-(5,6,7,8-tetrahydroquinolin-8-yl)hexan-1-one
SMILESCC(CC(=O)C1CCCc2cccnc21)CC(C)(C)C
InChIInChI=1S/C18H27NO/c1-13(12-18(2,3)4)11-16(20)15-9-5-7-14-8-6-10-19-17(14)15/h6,8,10,13,15H,5,7,9,11-12H2,1-4H3
InChIKeyPRNFVEAZAVLGCD-UHFFFAOYSA-N
MW273.42 g/mol
LogP4.53
Rot. Bonds4

About 3,5,5-trimethyl-1-(5,6,7,8-tetrahydroquinolin-8-yl)hexan-1-one

3,5,5-trimethyl-1-(5,6,7,8-tetrahydroquinolin-8-yl)hexan-1-one (PubChem CID 115782125) has the molecular formula C18H27NO and a molecular weight of 273.42 g/mol. Its IUPAC name is 3,5,5-trimethyl-1-(5,6,7,8-tetrahydroquinolin-8-yl)hexan-1-one.

Molecular Properties

Compound Name3,5,5-trimethyl-1-(5,6,7,8-tetrahydroquinolin-8-yl)hexan-1-one
PubChem CID115782125
Molecular FormulaC18H27NO
Molecular Weight273.42 g/mol
Exact Mass273.21
IUPAC Name3,5,5-trimethyl-1-(5,6,7,8-tetrahydroquinolin-8-yl)hexan-1-one
SMILESCC(CC(=O)C1CCCc2cccnc21)CC(C)(C)C
InChIInChI=1S/C18H27NO/c1-13(12-18(2,3)4)11-16(20)15-9-5-7-14-8-6-10-19-17(14)15/h6,8,10,13,15H,5,7,9,11-12H2,1-4H3
InChIKeyPRNFVEAZAVLGCD-UHFFFAOYSA-N
XLogP4.53
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.42
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

3-(aminomethyl)-5-methyl-1-(5,6,7,8-tetrahydroquinolin-8-yl)hexan-1-one
CID 116576909
3,5,5-trimethyl-1-(5,6,7,8-tetrahydroquinolin-8-yl)hexan-1-ol
CID 115818295
3-cyclohexyl-1-(5,6,7,8-tetrahydroquinolin-8-yl)propan-1-one
CID 115782065
2-methylsulfonyl-1-(5,6,7,8-tetrahydroquinolin-8-yl)ethanone
CID 115782115
3-methoxy-1-(5,6,7,8-tetrahydroquinolin-8-yl)propan-1-one
CID 79745653
4-chloro-1-(5,6,7,8-tetrahydroquinolin-8-yl)butan-1-one
CID 79745424
3-amino-2-methyl-1-(5,6,7,8-tetrahydroquinolin-8-yl)butan-1-one
CID 116612266
4-(methylamino)-1-(5,6,7,8-tetrahydroquinolin-8-yl)butan-1-one
CID 116555632
2-cyclohexylsulfanyl-1-(5,6,7,8-tetrahydroquinolin-8-yl)ethanone
CID 79745816
2-pyridin-4-yl-1-(5,6,7,8-tetrahydroquinolin-8-yl)ethanone
CID 79746027
2-oxo-2-(5,6,7,8-tetrahydroquinolin-8-yl)acetic acid
CID 130855424
1-(5,6,7,8-tetrahydroquinolin-8-yl)-2-(thian-4-yl)ethanone
CID 105114234

Frequently Asked Questions

What is the IUPAC name of 3,5,5-trimethyl-1-(5,6,7,8-tetrahydroquinolin-8-yl)hexan-1-one?
The IUPAC name of 3,5,5-trimethyl-1-(5,6,7,8-tetrahydroquinolin-8-yl)hexan-1-one (CID 115782125) is 3,5,5-trimethyl-1-(5,6,7,8-tetrahydroquinolin-8-yl)hexan-1-one.
What is the SMILES notation for 3,5,5-trimethyl-1-(5,6,7,8-tetrahydroquinolin-8-yl)hexan-1-one?
The canonical SMILES for 3,5,5-trimethyl-1-(5,6,7,8-tetrahydroquinolin-8-yl)hexan-1-one is CC(CC(=O)C1CCCc2cccnc21)CC(C)(C)C.
What is the InChIKey of 3,5,5-trimethyl-1-(5,6,7,8-tetrahydroquinolin-8-yl)hexan-1-one?
The InChIKey is PRNFVEAZAVLGCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27NO/c1-13(12-18(2,3)4)11-16(20)15-9-5-7-14-8-6-10-19-17(14)15/h6,8,10,13,15H,5,7,9,11-12H2,1-4H3.
What are the key properties of 3,5,5-trimethyl-1-(5,6,7,8-tetrahydroquinolin-8-yl)hexan-1-one?
3,5,5-trimethyl-1-(5,6,7,8-tetrahydroquinolin-8-yl)hexan-1-one has a molecular weight of 273.42 g/mol, XLogP of 4.53, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5,5-trimethyl-1-(5,6,7,8-tetrahydroquinolin-8-yl)hexan-1-one is sourced from PubChem (CID 115782125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).