8-[6-[(2-methylpropan-2-yl)oxy]-6-oxohexoxy]quinoline-2-carboxylic acid

C20H25NO5 — CID 66815646

IUPAC8-[6-[(2-methylpropan-2-yl)oxy]-6-oxohexoxy]quinoline-2-carboxylic acid
SMILESCC(C)(C)OC(=O)CCCCCOc1cccc2ccc(C(=O)O)nc12
InChIInChI=1S/C20H25NO5/c1-20(2,3)26-17(22)10-5-4-6-13-25-16-9-7-8-14-11-12-15(19(23)24)21-18(14)16/h7-9,11-12H,4-6,10,13H2,1-3H3,(H,23,24)
InChIKeyCMKUQGALPCUATH-UHFFFAOYSA-N
MW359.42 g/mol
LogP4.21
Rot. Bonds8

About 8-[6-[(2-methylpropan-2-yl)oxy]-6-oxohexoxy]quinoline-2-carboxylic acid

8-[6-[(2-methylpropan-2-yl)oxy]-6-oxohexoxy]quinoline-2-carboxylic acid (PubChem CID 66815646) has the molecular formula C20H25NO5 and a molecular weight of 359.42 g/mol. Its IUPAC name is 8-[6-[(2-methylpropan-2-yl)oxy]-6-oxohexoxy]quinoline-2-carboxylic acid.

Molecular Properties

Compound Name8-[6-[(2-methylpropan-2-yl)oxy]-6-oxohexoxy]quinoline-2-carboxylic acid
PubChem CID66815646
Molecular FormulaC20H25NO5
Molecular Weight359.42 g/mol
Exact Mass359.17
IUPAC Name8-[6-[(2-methylpropan-2-yl)oxy]-6-oxohexoxy]quinoline-2-carboxylic acid
SMILESCC(C)(C)OC(=O)CCCCCOc1cccc2ccc(C(=O)O)nc12
InChIInChI=1S/C20H25NO5/c1-20(2,3)26-17(22)10-5-4-6-13-25-16-9-7-8-14-11-12-15(19(23)24)21-18(14)16/h7-9,11-12H,4-6,10,13H2,1-3H3,(H,23,24)
InChIKeyCMKUQGALPCUATH-UHFFFAOYSA-N
XLogP4.21
TPSA85.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.42
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 14-anthracen-1-yloxytetradecanoate
CID 175607187
tert-butyl 17-anthracen-1-yloxyheptadecanoate
CID 175358206
tert-butyl 11-anthracen-1-yloxyundecanoate
CID 175146311
2-[8-[(2-methylpropan-2-yl)oxy]-8-oxooctoxy]pyridine-3-carboxylic acid
CID 176683313
tert-butyl 6-(4-phenylphenoxy)hexanoate
CID 11724831
tert-butyl 8-(3-propan-2-ylphenoxy)octanoate
CID 134574821
8-[4-(2,6-dimethylphenoxy)butoxy]-2-methylquinoline;oxalic acid
CID 2934693
8-(2-methoxyethyl)quinoline-2-carboxylic acid
CID 102941517
3-ethynyl-2-methyl-4-[5-[(2-methylpropan-2-yl)oxy]-5-oxopentoxy]benzoic acid
CID 175898390
8-[2-[2-[2-(2-carboxy-5-dodecoxyquinolin-8-yl)oxyethoxy]ethoxy]ethoxy]-5-dodecoxyquinoline-2-carboxylic acid
CID 54378179
tert-butyl 4-[3-[5-[(4,6-diphenyl-2-pyridinyl)oxy]pentoxy]-2-(3-methoxy-3-oxopropyl)phenoxy]butanoate
CID 91092555
quinoline-2,8-dicarboxylic acid
CID 19033995

Frequently Asked Questions

What is the IUPAC name of 8-[6-[(2-methylpropan-2-yl)oxy]-6-oxohexoxy]quinoline-2-carboxylic acid?
The IUPAC name of 8-[6-[(2-methylpropan-2-yl)oxy]-6-oxohexoxy]quinoline-2-carboxylic acid (CID 66815646) is 8-[6-[(2-methylpropan-2-yl)oxy]-6-oxohexoxy]quinoline-2-carboxylic acid.
What is the SMILES notation for 8-[6-[(2-methylpropan-2-yl)oxy]-6-oxohexoxy]quinoline-2-carboxylic acid?
The canonical SMILES for 8-[6-[(2-methylpropan-2-yl)oxy]-6-oxohexoxy]quinoline-2-carboxylic acid is CC(C)(C)OC(=O)CCCCCOc1cccc2ccc(C(=O)O)nc12.
What is the InChIKey of 8-[6-[(2-methylpropan-2-yl)oxy]-6-oxohexoxy]quinoline-2-carboxylic acid?
The InChIKey is CMKUQGALPCUATH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25NO5/c1-20(2,3)26-17(22)10-5-4-6-13-25-16-9-7-8-14-11-12-15(19(23)24)21-18(14)16/h7-9,11-12H,4-6,10,13H2,1-3H3,(H,23,24).
What are the key properties of 8-[6-[(2-methylpropan-2-yl)oxy]-6-oxohexoxy]quinoline-2-carboxylic acid?
8-[6-[(2-methylpropan-2-yl)oxy]-6-oxohexoxy]quinoline-2-carboxylic acid has a molecular weight of 359.42 g/mol, XLogP of 4.21, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[6-[(2-methylpropan-2-yl)oxy]-6-oxohexoxy]quinoline-2-carboxylic acid is sourced from PubChem (CID 66815646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).