2-[(4-cyclohexyl-6-propyl-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-2-yl)oxy]acetic acid

C20H35NO3 — CID 168793975

IUPAC2-[(4-cyclohexyl-6-propyl-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-2-yl)oxy]acetic acid
SMILESCCCC1CCC2NC(OCC(=O)O)CC(C3CCCCC3)C2C1
InChIInChI=1S/C20H35NO3/c1-2-6-14-9-10-18-17(11-14)16(15-7-4-3-5-8-15)12-19(21-18)24-13-20(22)23/h14-19,21H,2-13H2,1H3,(H,22,23)
InChIKeyAZLQNOMHXDOTMB-UHFFFAOYSA-N
MW337.50 g/mol
LogP4.19
Rot. Bonds6

About 2-[(4-cyclohexyl-6-propyl-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-2-yl)oxy]acetic acid

2-[(4-cyclohexyl-6-propyl-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-2-yl)oxy]acetic acid (PubChem CID 168793975) has the molecular formula C20H35NO3 and a molecular weight of 337.50 g/mol. Its IUPAC name is 2-[(4-cyclohexyl-6-propyl-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-2-yl)oxy]acetic acid.

Molecular Properties

Compound Name2-[(4-cyclohexyl-6-propyl-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-2-yl)oxy]acetic acid
PubChem CID168793975
Molecular FormulaC20H35NO3
Molecular Weight337.50 g/mol
Exact Mass337.26
IUPAC Name2-[(4-cyclohexyl-6-propyl-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-2-yl)oxy]acetic acid
SMILESCCCC1CCC2NC(OCC(=O)O)CC(C3CCCCC3)C2C1
InChIInChI=1S/C20H35NO3/c1-2-6-14-9-10-18-17(11-14)16(15-7-4-3-5-8-15)12-19(21-18)24-13-20(22)23/h14-19,21H,2-13H2,1H3,(H,22,23)
InChIKeyAZLQNOMHXDOTMB-UHFFFAOYSA-N
XLogP4.19
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.50
LogP ≤ 54.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-cyclohexyl-6-propyl-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-2-yl)oxy]acetic acid?
The IUPAC name of 2-[(4-cyclohexyl-6-propyl-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-2-yl)oxy]acetic acid (CID 168793975) is 2-[(4-cyclohexyl-6-propyl-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-2-yl)oxy]acetic acid.
What is the SMILES notation for 2-[(4-cyclohexyl-6-propyl-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-2-yl)oxy]acetic acid?
The canonical SMILES for 2-[(4-cyclohexyl-6-propyl-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-2-yl)oxy]acetic acid is CCCC1CCC2NC(OCC(=O)O)CC(C3CCCCC3)C2C1.
What is the InChIKey of 2-[(4-cyclohexyl-6-propyl-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-2-yl)oxy]acetic acid?
The InChIKey is AZLQNOMHXDOTMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H35NO3/c1-2-6-14-9-10-18-17(11-14)16(15-7-4-3-5-8-15)12-19(21-18)24-13-20(22)23/h14-19,21H,2-13H2,1H3,(H,22,23).
What are the key properties of 2-[(4-cyclohexyl-6-propyl-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-2-yl)oxy]acetic acid?
2-[(4-cyclohexyl-6-propyl-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-2-yl)oxy]acetic acid has a molecular weight of 337.50 g/mol, XLogP of 4.19, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-cyclohexyl-6-propyl-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-2-yl)oxy]acetic acid is sourced from PubChem (CID 168793975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).