methyl 4-cyclohexyl-3-(5,6,7,8-tetrahydroquinolin-3-yl)butanoate

C20H29NO2 — CID 58230492

IUPACmethyl 4-cyclohexyl-3-(5,6,7,8-tetrahydroquinolin-3-yl)butanoate
SMILESCOC(=O)CC(CC1CCCCC1)c1cnc2c(c1)CCCC2
InChIInChI=1S/C20H29NO2/c1-23-20(22)13-17(11-15-7-3-2-4-8-15)18-12-16-9-5-6-10-19(16)21-14-18/h12,14-15,17H,2-11,13H2,1H3
InChIKeyPHUGBVHSVVTPJQ-UHFFFAOYSA-N
MW315.46 g/mol
LogP4.58
Rot. Bonds5

About methyl 4-cyclohexyl-3-(5,6,7,8-tetrahydroquinolin-3-yl)butanoate

methyl 4-cyclohexyl-3-(5,6,7,8-tetrahydroquinolin-3-yl)butanoate (PubChem CID 58230492) has the molecular formula C20H29NO2 and a molecular weight of 315.46 g/mol. Its IUPAC name is methyl 4-cyclohexyl-3-(5,6,7,8-tetrahydroquinolin-3-yl)butanoate.

Molecular Properties

Compound Namemethyl 4-cyclohexyl-3-(5,6,7,8-tetrahydroquinolin-3-yl)butanoate
PubChem CID58230492
Molecular FormulaC20H29NO2
Molecular Weight315.46 g/mol
Exact Mass315.22
IUPAC Namemethyl 4-cyclohexyl-3-(5,6,7,8-tetrahydroquinolin-3-yl)butanoate
SMILESCOC(=O)CC(CC1CCCCC1)c1cnc2c(c1)CCCC2
InChIInChI=1S/C20H29NO2/c1-23-20(22)13-17(11-15-7-3-2-4-8-15)18-12-16-9-5-6-10-19(16)21-14-18/h12,14-15,17H,2-11,13H2,1H3
InChIKeyPHUGBVHSVVTPJQ-UHFFFAOYSA-N
XLogP4.58
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.46
LogP ≤ 54.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 4-cyclohexyl-3-(5,6,7,8-tetrahydroquinolin-3-yl)butanoate?
The IUPAC name of methyl 4-cyclohexyl-3-(5,6,7,8-tetrahydroquinolin-3-yl)butanoate (CID 58230492) is methyl 4-cyclohexyl-3-(5,6,7,8-tetrahydroquinolin-3-yl)butanoate.
What is the SMILES notation for methyl 4-cyclohexyl-3-(5,6,7,8-tetrahydroquinolin-3-yl)butanoate?
The canonical SMILES for methyl 4-cyclohexyl-3-(5,6,7,8-tetrahydroquinolin-3-yl)butanoate is COC(=O)CC(CC1CCCCC1)c1cnc2c(c1)CCCC2.
What is the InChIKey of methyl 4-cyclohexyl-3-(5,6,7,8-tetrahydroquinolin-3-yl)butanoate?
The InChIKey is PHUGBVHSVVTPJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29NO2/c1-23-20(22)13-17(11-15-7-3-2-4-8-15)18-12-16-9-5-6-10-19(16)21-14-18/h12,14-15,17H,2-11,13H2,1H3.
What are the key properties of methyl 4-cyclohexyl-3-(5,6,7,8-tetrahydroquinolin-3-yl)butanoate?
methyl 4-cyclohexyl-3-(5,6,7,8-tetrahydroquinolin-3-yl)butanoate has a molecular weight of 315.46 g/mol, XLogP of 4.58, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-cyclohexyl-3-(5,6,7,8-tetrahydroquinolin-3-yl)butanoate is sourced from PubChem (CID 58230492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).