octacosyl 1,2,3,4-tetrahydroquinoline-3-carboxylate

C38H67NO2 — CID 11599455

IUPACoctacosyl 1,2,3,4-tetrahydroquinoline-3-carboxylate
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCCCCOC(=O)C1CNc2ccccc2C1
InChIInChI=1S/C38H67NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-29-32-41-38(40)36-33-35-30-27-28-31-37(35)39-34-36/h27-28,30-31,36,39H,2-26,29,32-34H2,1H3
InChIKeyHIVFMOCVDSQMRB-UHFFFAOYSA-N
MW569.96 g/mol
LogP11.98
Rot. Bonds28

About octacosyl 1,2,3,4-tetrahydroquinoline-3-carboxylate

octacosyl 1,2,3,4-tetrahydroquinoline-3-carboxylate (PubChem CID 11599455) has the molecular formula C38H67NO2 and a molecular weight of 569.96 g/mol. Its IUPAC name is octacosyl 1,2,3,4-tetrahydroquinoline-3-carboxylate.

Molecular Properties

Compound Nameoctacosyl 1,2,3,4-tetrahydroquinoline-3-carboxylate
PubChem CID11599455
Molecular FormulaC38H67NO2
Molecular Weight569.96 g/mol
Exact Mass569.52
IUPAC Nameoctacosyl 1,2,3,4-tetrahydroquinoline-3-carboxylate
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCCCCOC(=O)C1CNc2ccccc2C1
InChIInChI=1S/C38H67NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-29-32-41-38(40)36-33-35-30-27-28-31-37(35)39-34-36/h27-28,30-31,36,39H,2-26,29,32-34H2,1H3
InChIKeyHIVFMOCVDSQMRB-UHFFFAOYSA-N
XLogP11.98
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds28
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.96
LogP ≤ 511.98
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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Related Compounds

propyl 1,2,3,4-tetrahydroquinoline-3-carboxylate
CID 106902748
decyl 2,3-dihydro-1H-indene-2-carboxylate
CID 122577594
ethane;ethyl 1,2,3,4-tetrahydroquinoline-3-carboxylate
CID 91170420
octan-2-yl 1,2,3,4-tetrahydroquinoline-3-carboxylate
CID 106902768
2-(2-methylpropoxy)ethyl 1,2,3,4-tetrahydroquinoline-3-carboxylate
CID 106902806
pentyl 2,3-dihydro-1H-indole-3-carboxylate
CID 80566075
heptyl (3S)-1,2,3,4-tetrahydroisoquinoline-3-carboxylate
CID 104895708
octyl 1,2,3,4-tetrahydroisoquinoline-3-carboxylate
CID 63540314
(1-methylpiperidin-4-yl) 1,2,3,4-tetrahydroquinoline-3-carboxylate
CID 106902774
(3S)-1,2,3,4-tetrahydroquinoline-3-carboxylic acid
CID 34181194
ethyl (3R)-6-methyl-1,2,3,4-tetrahydroquinoline-3-carboxylate
CID 99866901
ethyl 6-methyl-1,2,3,4-tetrahydroquinoline-3-carboxylate
CID 58241445

Frequently Asked Questions

What is the IUPAC name of octacosyl 1,2,3,4-tetrahydroquinoline-3-carboxylate?
The IUPAC name of octacosyl 1,2,3,4-tetrahydroquinoline-3-carboxylate (CID 11599455) is octacosyl 1,2,3,4-tetrahydroquinoline-3-carboxylate.
What is the SMILES notation for octacosyl 1,2,3,4-tetrahydroquinoline-3-carboxylate?
The canonical SMILES for octacosyl 1,2,3,4-tetrahydroquinoline-3-carboxylate is CCCCCCCCCCCCCCCCCCCCCCCCCCCCOC(=O)C1CNc2ccccc2C1.
What is the InChIKey of octacosyl 1,2,3,4-tetrahydroquinoline-3-carboxylate?
The InChIKey is HIVFMOCVDSQMRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H67NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-29-32-41-38(40)36-33-35-30-27-28-31-37(35)39-34-36/h27-28,30-31,36,39H,2-26,29,32-34H2,1H3.
What are the key properties of octacosyl 1,2,3,4-tetrahydroquinoline-3-carboxylate?
octacosyl 1,2,3,4-tetrahydroquinoline-3-carboxylate has a molecular weight of 569.96 g/mol, XLogP of 11.98, 28 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for octacosyl 1,2,3,4-tetrahydroquinoline-3-carboxylate is sourced from PubChem (CID 11599455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).