2,2-dimethyldodecan-5-yl quinoline-4-carboxylate

C24H35NO2 — CID 175477105

IUPAC2,2-dimethyldodecan-5-yl quinoline-4-carboxylate
SMILESCCCCCCCC(CCC(C)(C)C)OC(=O)c1ccnc2ccccc12
InChIInChI=1S/C24H35NO2/c1-5-6-7-8-9-12-19(15-17-24(2,3)4)27-23(26)21-16-18-25-22-14-11-10-13-20(21)22/h10-11,13-14,16,18-19H,5-9,12,15,17H2,1-4H3
InChIKeyHFXIQZTXNSZXNZ-UHFFFAOYSA-N
MW369.55 g/mol
LogP6.95
Rot. Bonds10

About 2,2-dimethyldodecan-5-yl quinoline-4-carboxylate

2,2-dimethyldodecan-5-yl quinoline-4-carboxylate (PubChem CID 175477105) has the molecular formula C24H35NO2 and a molecular weight of 369.55 g/mol. Its IUPAC name is 2,2-dimethyldodecan-5-yl quinoline-4-carboxylate.

Molecular Properties

Compound Name2,2-dimethyldodecan-5-yl quinoline-4-carboxylate
PubChem CID175477105
Molecular FormulaC24H35NO2
Molecular Weight369.55 g/mol
Exact Mass369.27
IUPAC Name2,2-dimethyldodecan-5-yl quinoline-4-carboxylate
SMILESCCCCCCCC(CCC(C)(C)C)OC(=O)c1ccnc2ccccc12
InChIInChI=1S/C24H35NO2/c1-5-6-7-8-9-12-19(15-17-24(2,3)4)27-23(26)21-16-18-25-22-14-11-10-13-20(21)22/h10-11,13-14,16,18-19H,5-9,12,15,17H2,1-4H3
InChIKeyHFXIQZTXNSZXNZ-UHFFFAOYSA-N
XLogP6.95
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500369.55
LogP ≤ 56.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ditetratriacontan-9-yl benzene-1,2-dicarboxylate
CID 174790741
ditricosan-12-yl benzene-1,2-dicarboxylate
CID 66936794
dinonahectan-9-yl benzene-1,2-dicarboxylate
CID 139762193
pentadecan-6-yl 2-chlorobenzoate
CID 531611
1-quinolin-4-yldecan-1-one
CID 105086389
tetradecan-4-yl 2-chlorobenzoate
CID 531605
2-tetradecan-7-yloxycarbonylbenzoic acid
CID 54069782
dinonan-3-yl benzene-1,2-dicarboxylate
CID 66874656
pentadecan-5-yl 2-methoxybenzoate
CID 531554
undecan-5-yl 1H-indole-3-carboxylate
CID 151684250
tetradecan-5-yl 2-methylbenzoate
CID 531583
tetradecan-4-yl 2-methoxybenzoate
CID 531550

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyldodecan-5-yl quinoline-4-carboxylate?
The IUPAC name of 2,2-dimethyldodecan-5-yl quinoline-4-carboxylate (CID 175477105) is 2,2-dimethyldodecan-5-yl quinoline-4-carboxylate.
What is the SMILES notation for 2,2-dimethyldodecan-5-yl quinoline-4-carboxylate?
The canonical SMILES for 2,2-dimethyldodecan-5-yl quinoline-4-carboxylate is CCCCCCCC(CCC(C)(C)C)OC(=O)c1ccnc2ccccc12.
What is the InChIKey of 2,2-dimethyldodecan-5-yl quinoline-4-carboxylate?
The InChIKey is HFXIQZTXNSZXNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H35NO2/c1-5-6-7-8-9-12-19(15-17-24(2,3)4)27-23(26)21-16-18-25-22-14-11-10-13-20(21)22/h10-11,13-14,16,18-19H,5-9,12,15,17H2,1-4H3.
What are the key properties of 2,2-dimethyldodecan-5-yl quinoline-4-carboxylate?
2,2-dimethyldodecan-5-yl quinoline-4-carboxylate has a molecular weight of 369.55 g/mol, XLogP of 6.95, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyldodecan-5-yl quinoline-4-carboxylate is sourced from PubChem (CID 175477105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).