ethyl (2S)-4-hydroxy-6-methyl-2-nonyl-2,3-dihydropyridine-5-carboxylate

C18H31NO3 — CID 135424641

IUPACethyl (2S)-4-hydroxy-6-methyl-2-nonyl-2,3-dihydropyridine-5-carboxylate
SMILESCCCCCCCCC[C@H]1CC(O)=C(C(=O)OCC)C(C)=N1
InChIInChI=1S/C18H31NO3/c1-4-6-7-8-9-10-11-12-15-13-16(20)17(14(3)19-15)18(21)22-5-2/h15,20H,4-13H2,1-3H3/t15-/m0/s1
InChIKeyRHQRTMSFTOFZHV-HNNXBMFYSA-N
MW309.45 g/mol
LogP4.74
Rot. Bonds10

About ethyl (2S)-4-hydroxy-6-methyl-2-nonyl-2,3-dihydropyridine-5-carboxylate

ethyl (2S)-4-hydroxy-6-methyl-2-nonyl-2,3-dihydropyridine-5-carboxylate (PubChem CID 135424641) has the molecular formula C18H31NO3 and a molecular weight of 309.45 g/mol. Its IUPAC name is ethyl (2S)-4-hydroxy-6-methyl-2-nonyl-2,3-dihydropyridine-5-carboxylate.

Molecular Properties

Compound Nameethyl (2S)-4-hydroxy-6-methyl-2-nonyl-2,3-dihydropyridine-5-carboxylate
PubChem CID135424641
Molecular FormulaC18H31NO3
Molecular Weight309.45 g/mol
Exact Mass309.23
IUPAC Nameethyl (2S)-4-hydroxy-6-methyl-2-nonyl-2,3-dihydropyridine-5-carboxylate
SMILESCCCCCCCCC[C@H]1CC(O)=C(C(=O)OCC)C(C)=N1
InChIInChI=1S/C18H31NO3/c1-4-6-7-8-9-10-11-12-15-13-16(20)17(14(3)19-15)18(21)22-5-2/h15,20H,4-13H2,1-3H3/t15-/m0/s1
InChIKeyRHQRTMSFTOFZHV-HNNXBMFYSA-N
XLogP4.74
TPSA58.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.45
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-4-hydroxy-6-methyl-2-nonyl-2,3-dihydropyridine-5-carboxylate?
The IUPAC name of ethyl (2S)-4-hydroxy-6-methyl-2-nonyl-2,3-dihydropyridine-5-carboxylate (CID 135424641) is ethyl (2S)-4-hydroxy-6-methyl-2-nonyl-2,3-dihydropyridine-5-carboxylate.
What is the SMILES notation for ethyl (2S)-4-hydroxy-6-methyl-2-nonyl-2,3-dihydropyridine-5-carboxylate?
The canonical SMILES for ethyl (2S)-4-hydroxy-6-methyl-2-nonyl-2,3-dihydropyridine-5-carboxylate is CCCCCCCCC[C@H]1CC(O)=C(C(=O)OCC)C(C)=N1.
What is the InChIKey of ethyl (2S)-4-hydroxy-6-methyl-2-nonyl-2,3-dihydropyridine-5-carboxylate?
The InChIKey is RHQRTMSFTOFZHV-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H31NO3/c1-4-6-7-8-9-10-11-12-15-13-16(20)17(14(3)19-15)18(21)22-5-2/h15,20H,4-13H2,1-3H3/t15-/m0/s1.
What are the key properties of ethyl (2S)-4-hydroxy-6-methyl-2-nonyl-2,3-dihydropyridine-5-carboxylate?
ethyl (2S)-4-hydroxy-6-methyl-2-nonyl-2,3-dihydropyridine-5-carboxylate has a molecular weight of 309.45 g/mol, XLogP of 4.74, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-4-hydroxy-6-methyl-2-nonyl-2,3-dihydropyridine-5-carboxylate is sourced from PubChem (CID 135424641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).