tert-butyl 2-(4,4-dimethylpentyl)quinoline-4-carboxylate;carbon dioxide

C22H29NO4 — CID 158959353

IUPACtert-butyl 2-(4,4-dimethylpentyl)quinoline-4-carboxylate;carbon dioxide
SMILESCC(C)(C)CCCc1cc(C(=O)OC(C)(C)C)c2ccccc2n1.O=C=O
InChIInChI=1S/C21H29NO2.CO2/c1-20(2,3)13-9-10-15-14-17(19(23)24-21(4,5)6)16-11-7-8-12-18(16)22-15;2-1-3/h7-8,11-12,14H,9-10,13H2,1-6H3;
InChIKeyJMKNVVYMUVRXML-UHFFFAOYSA-N
MW371.48 g/mol
LogP4.98
Rot. Bonds4

About tert-butyl 2-(4,4-dimethylpentyl)quinoline-4-carboxylate;carbon dioxide

tert-butyl 2-(4,4-dimethylpentyl)quinoline-4-carboxylate;carbon dioxide (PubChem CID 158959353) has the molecular formula C22H29NO4 and a molecular weight of 371.48 g/mol. Its IUPAC name is tert-butyl 2-(4,4-dimethylpentyl)quinoline-4-carboxylate;carbon dioxide.

Molecular Properties

Compound Nametert-butyl 2-(4,4-dimethylpentyl)quinoline-4-carboxylate;carbon dioxide
PubChem CID158959353
Molecular FormulaC22H29NO4
Molecular Weight371.48 g/mol
Exact Mass371.21
IUPAC Nametert-butyl 2-(4,4-dimethylpentyl)quinoline-4-carboxylate;carbon dioxide
SMILESCC(C)(C)CCCc1cc(C(=O)OC(C)(C)C)c2ccccc2n1.O=C=O
InChIInChI=1S/C21H29NO2.CO2/c1-20(2,3)13-9-10-15-14-17(19(23)24-21(4,5)6)16-11-7-8-12-18(16)22-15;2-1-3/h7-8,11-12,14H,9-10,13H2,1-6H3;
InChIKeyJMKNVVYMUVRXML-UHFFFAOYSA-N
XLogP4.98
TPSA73.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.48
LogP ≤ 54.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(4,4-dimethylpentyl)quinoline-4-carboxylate;carbon dioxide?
The IUPAC name of tert-butyl 2-(4,4-dimethylpentyl)quinoline-4-carboxylate;carbon dioxide (CID 158959353) is tert-butyl 2-(4,4-dimethylpentyl)quinoline-4-carboxylate;carbon dioxide.
What is the SMILES notation for tert-butyl 2-(4,4-dimethylpentyl)quinoline-4-carboxylate;carbon dioxide?
The canonical SMILES for tert-butyl 2-(4,4-dimethylpentyl)quinoline-4-carboxylate;carbon dioxide is CC(C)(C)CCCc1cc(C(=O)OC(C)(C)C)c2ccccc2n1.O=C=O.
What is the InChIKey of tert-butyl 2-(4,4-dimethylpentyl)quinoline-4-carboxylate;carbon dioxide?
The InChIKey is JMKNVVYMUVRXML-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29NO2.CO2/c1-20(2,3)13-9-10-15-14-17(19(23)24-21(4,5)6)16-11-7-8-12-18(16)22-15;2-1-3/h7-8,11-12,14H,9-10,13H2,1-6H3;.
What are the key properties of tert-butyl 2-(4,4-dimethylpentyl)quinoline-4-carboxylate;carbon dioxide?
tert-butyl 2-(4,4-dimethylpentyl)quinoline-4-carboxylate;carbon dioxide has a molecular weight of 371.48 g/mol, XLogP of 4.98, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(4,4-dimethylpentyl)quinoline-4-carboxylate;carbon dioxide is sourced from PubChem (CID 158959353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).