octan-2-yl 1,2,3,4-tetrahydroquinoline-3-carboxylate

C18H27NO2 — CID 106902768

IUPACoctan-2-yl 1,2,3,4-tetrahydroquinoline-3-carboxylate
SMILESCCCCCCC(C)OC(=O)C1CNc2ccccc2C1
InChIInChI=1S/C18H27NO2/c1-3-4-5-6-9-14(2)21-18(20)16-12-15-10-7-8-11-17(15)19-13-16/h7-8,10-11,14,16,19H,3-6,9,12-13H2,1-2H3
InChIKeyAXTLASGWIGAMTA-UHFFFAOYSA-N
MW289.42 g/mol
LogP4.17
Rot. Bonds7

About octan-2-yl 1,2,3,4-tetrahydroquinoline-3-carboxylate

octan-2-yl 1,2,3,4-tetrahydroquinoline-3-carboxylate (PubChem CID 106902768) has the molecular formula C18H27NO2 and a molecular weight of 289.42 g/mol. Its IUPAC name is octan-2-yl 1,2,3,4-tetrahydroquinoline-3-carboxylate.

Molecular Properties

Compound Nameoctan-2-yl 1,2,3,4-tetrahydroquinoline-3-carboxylate
PubChem CID106902768
Molecular FormulaC18H27NO2
Molecular Weight289.42 g/mol
Exact Mass289.20
IUPAC Nameoctan-2-yl 1,2,3,4-tetrahydroquinoline-3-carboxylate
SMILESCCCCCCC(C)OC(=O)C1CNc2ccccc2C1
InChIInChI=1S/C18H27NO2/c1-3-4-5-6-9-14(2)21-18(20)16-12-15-10-7-8-11-17(15)19-13-16/h7-8,10-11,14,16,19H,3-6,9,12-13H2,1-2H3
InChIKeyAXTLASGWIGAMTA-UHFFFAOYSA-N
XLogP4.17
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.42
LogP ≤ 54.17
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

octan-2-yl 2,3-dihydro-1H-indole-2-carboxylate
CID 61301717
octacosyl 1,2,3,4-tetrahydroquinoline-3-carboxylate
CID 11599455
propyl 1,2,3,4-tetrahydroquinoline-3-carboxylate
CID 106902748
ethane;ethyl 1,2,3,4-tetrahydroquinoline-3-carboxylate
CID 91170420
2-(2-methylpropoxy)ethyl 1,2,3,4-tetrahydroquinoline-3-carboxylate
CID 106902806
N-[(2S)-1-hydroxypropan-2-yl]-1,2,3,4-tetrahydroquinoline-3-carboxamide
CID 107219186
(1-methylpiperidin-4-yl) 1,2,3,4-tetrahydroquinoline-3-carboxylate
CID 106902774
N-(3-hydroxypentyl)-1,2,3,4-tetrahydroquinoline-3-carboxamide
CID 106901745
nonan-2-yl 1-methylpiperidine-4-carboxylate
CID 174941700
(3S)-1,2,3,4-tetrahydroquinoline-3-carboxylic acid
CID 34181194
butan-2-yl 2,3-dihydro-1H-indole-2-carboxylate
CID 60903928
undecan-2-yl oxane-4-carboxylate
CID 177226416

Frequently Asked Questions

What is the IUPAC name of octan-2-yl 1,2,3,4-tetrahydroquinoline-3-carboxylate?
The IUPAC name of octan-2-yl 1,2,3,4-tetrahydroquinoline-3-carboxylate (CID 106902768) is octan-2-yl 1,2,3,4-tetrahydroquinoline-3-carboxylate.
What is the SMILES notation for octan-2-yl 1,2,3,4-tetrahydroquinoline-3-carboxylate?
The canonical SMILES for octan-2-yl 1,2,3,4-tetrahydroquinoline-3-carboxylate is CCCCCCC(C)OC(=O)C1CNc2ccccc2C1.
What is the InChIKey of octan-2-yl 1,2,3,4-tetrahydroquinoline-3-carboxylate?
The InChIKey is AXTLASGWIGAMTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27NO2/c1-3-4-5-6-9-14(2)21-18(20)16-12-15-10-7-8-11-17(15)19-13-16/h7-8,10-11,14,16,19H,3-6,9,12-13H2,1-2H3.
What are the key properties of octan-2-yl 1,2,3,4-tetrahydroquinoline-3-carboxylate?
octan-2-yl 1,2,3,4-tetrahydroquinoline-3-carboxylate has a molecular weight of 289.42 g/mol, XLogP of 4.17, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for octan-2-yl 1,2,3,4-tetrahydroquinoline-3-carboxylate is sourced from PubChem (CID 106902768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).