ethyl 2-(4,4-dimethyl-2-oxo-1,3-dihydroquinolin-6-yl)heptanoate

C20H29NO3 — CID 86584490

IUPACethyl 2-(4,4-dimethyl-2-oxo-1,3-dihydroquinolin-6-yl)heptanoate
SMILESCCCCCC(C(=O)OCC)c1ccc2c(c1)C(C)(C)CC(=O)N2
InChIInChI=1S/C20H29NO3/c1-5-7-8-9-15(19(23)24-6-2)14-10-11-17-16(12-14)20(3,4)13-18(22)21-17/h10-12,15H,5-9,13H2,1-4H3,(H,21,22)
InChIKeyISDFOEMIGAZJIU-UHFFFAOYSA-N
MW331.46 g/mol
LogP4.53
Rot. Bonds7

About ethyl 2-(4,4-dimethyl-2-oxo-1,3-dihydroquinolin-6-yl)heptanoate

ethyl 2-(4,4-dimethyl-2-oxo-1,3-dihydroquinolin-6-yl)heptanoate (PubChem CID 86584490) has the molecular formula C20H29NO3 and a molecular weight of 331.46 g/mol. Its IUPAC name is ethyl 2-(4,4-dimethyl-2-oxo-1,3-dihydroquinolin-6-yl)heptanoate.

Molecular Properties

Compound Nameethyl 2-(4,4-dimethyl-2-oxo-1,3-dihydroquinolin-6-yl)heptanoate
PubChem CID86584490
Molecular FormulaC20H29NO3
Molecular Weight331.46 g/mol
Exact Mass331.21
IUPAC Nameethyl 2-(4,4-dimethyl-2-oxo-1,3-dihydroquinolin-6-yl)heptanoate
SMILESCCCCCC(C(=O)OCC)c1ccc2c(c1)C(C)(C)CC(=O)N2
InChIInChI=1S/C20H29NO3/c1-5-7-8-9-15(19(23)24-6-2)14-10-11-17-16(12-14)20(3,4)13-18(22)21-17/h10-12,15H,5-9,13H2,1-4H3,(H,21,22)
InChIKeyISDFOEMIGAZJIU-UHFFFAOYSA-N
XLogP4.53
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.46
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 ethyl 2-(4,4-dimethyl-2-oxo-1,3-dihydroquinolin-6-yl)heptanoate?
The IUPAC name of ethyl 2-(4,4-dimethyl-2-oxo-1,3-dihydroquinolin-6-yl)heptanoate (CID 86584490) is ethyl 2-(4,4-dimethyl-2-oxo-1,3-dihydroquinolin-6-yl)heptanoate.
What is the SMILES notation for ethyl 2-(4,4-dimethyl-2-oxo-1,3-dihydroquinolin-6-yl)heptanoate?
The canonical SMILES for ethyl 2-(4,4-dimethyl-2-oxo-1,3-dihydroquinolin-6-yl)heptanoate is CCCCCC(C(=O)OCC)c1ccc2c(c1)C(C)(C)CC(=O)N2.
What is the InChIKey of ethyl 2-(4,4-dimethyl-2-oxo-1,3-dihydroquinolin-6-yl)heptanoate?
The InChIKey is ISDFOEMIGAZJIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29NO3/c1-5-7-8-9-15(19(23)24-6-2)14-10-11-17-16(12-14)20(3,4)13-18(22)21-17/h10-12,15H,5-9,13H2,1-4H3,(H,21,22).
What are the key properties of ethyl 2-(4,4-dimethyl-2-oxo-1,3-dihydroquinolin-6-yl)heptanoate?
ethyl 2-(4,4-dimethyl-2-oxo-1,3-dihydroquinolin-6-yl)heptanoate has a molecular weight of 331.46 g/mol, XLogP of 4.53, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(4,4-dimethyl-2-oxo-1,3-dihydroquinolin-6-yl)heptanoate is sourced from PubChem (CID 86584490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).