4-ethyl-1-[[(Z)-octadec-9-enoxy]methyl]-2H-pyridine-3-carboxylic acid

C27H47NO3 — CID 70552030

IUPAC4-ethyl-1-[[(Z)-octadec-9-enoxy]methyl]-2H-pyridine-3-carboxylic acid
SMILESCCCCCCCC/C=C\CCCCCCCCOCN1C=CC(CC)=C(C(=O)O)C1
InChIInChI=1S/C27H47NO3/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-31-24-28-21-20-25(4-2)26(23-28)27(29)30/h11-12,20-21H,3-10,13-19,22-24H2,1-2H3,(H,29,30)/b12-11-
InChIKeyWOGJCHHQYGKSEJ-QXMHVHEDSA-N
MW433.68 g/mol
LogP7.62
Rot. Bonds20

About 4-ethyl-1-[[(Z)-octadec-9-enoxy]methyl]-2H-pyridine-3-carboxylic acid

4-ethyl-1-[[(Z)-octadec-9-enoxy]methyl]-2H-pyridine-3-carboxylic acid (PubChem CID 70552030) has the molecular formula C27H47NO3 and a molecular weight of 433.68 g/mol. Its IUPAC name is 4-ethyl-1-[[(Z)-octadec-9-enoxy]methyl]-2H-pyridine-3-carboxylic acid.

Molecular Properties

Compound Name4-ethyl-1-[[(Z)-octadec-9-enoxy]methyl]-2H-pyridine-3-carboxylic acid
PubChem CID70552030
Molecular FormulaC27H47NO3
Molecular Weight433.68 g/mol
Exact Mass433.36
IUPAC Name4-ethyl-1-[[(Z)-octadec-9-enoxy]methyl]-2H-pyridine-3-carboxylic acid
SMILESCCCCCCCC/C=C\CCCCCCCCOCN1C=CC(CC)=C(C(=O)O)C1
InChIInChI=1S/C27H47NO3/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-31-24-28-21-20-25(4-2)26(23-28)27(29)30/h11-12,20-21H,3-10,13-19,22-24H2,1-2H3,(H,29,30)/b12-11-
InChIKeyWOGJCHHQYGKSEJ-QXMHVHEDSA-N
XLogP7.62
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds20
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.68
LogP ≤ 57.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-ethyl-1-[[(Z)-octadec-9-enoxy]methyl]-2H-pyridine-3-carboxylic acid with MolForge

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Related Compounds

4-ethyl-1-(octanoyloxymethyl)-2H-pyridine-3-carboxylic acid;hydrochloride
CID 70552212
3-(hydroxymethyl)-3-[[(9Z,12Z)-octadeca-9,12-dienoxy]methyl]azetidine-1-carboxylic acid
CID 146620096
(Z)-1-butoxyheptadec-8-ene
CID 87205101
acetic acid;2-[2-[2-[2-(2-octadec-9-enoxyethoxy)ethoxy]ethoxy]ethoxy]ethanol
CID 71341370
carbonic acid;(Z)-octadec-9-ene
CID 87599003
3,4-bis(octadec-9-enoxy)benzoic acid
CID 67144048
3-octadec-9-enyl-2H-1,3-oxazin-6-one
CID 66985808
1-icosa-5,8,11,14-tetraenoxyicosa-5,8,11,14-tetraene
CID 54078001
(Z)-1-ethoxynonadec-9-ene
CID 87517612
15-ethoxypentadec-7-ene
CID 91170991
(Z)-1-ethoxypentadec-7-ene
CID 87516958
1-(9,10-dichlorooctadecoxymethyl)-N-ethyl-2H-pyridine-3-carboxamide
CID 54484374

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-1-[[(Z)-octadec-9-enoxy]methyl]-2H-pyridine-3-carboxylic acid?
The IUPAC name of 4-ethyl-1-[[(Z)-octadec-9-enoxy]methyl]-2H-pyridine-3-carboxylic acid (CID 70552030) is 4-ethyl-1-[[(Z)-octadec-9-enoxy]methyl]-2H-pyridine-3-carboxylic acid.
What is the SMILES notation for 4-ethyl-1-[[(Z)-octadec-9-enoxy]methyl]-2H-pyridine-3-carboxylic acid?
The canonical SMILES for 4-ethyl-1-[[(Z)-octadec-9-enoxy]methyl]-2H-pyridine-3-carboxylic acid is CCCCCCCC/C=C\CCCCCCCCOCN1C=CC(CC)=C(C(=O)O)C1.
What is the InChIKey of 4-ethyl-1-[[(Z)-octadec-9-enoxy]methyl]-2H-pyridine-3-carboxylic acid?
The InChIKey is WOGJCHHQYGKSEJ-QXMHVHEDSA-N. The full InChI is InChI=1S/C27H47NO3/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-31-24-28-21-20-25(4-2)26(23-28)27(29)30/h11-12,20-21H,3-10,13-19,22-24H2,1-2H3,(H,29,30)/b12-11-.
What are the key properties of 4-ethyl-1-[[(Z)-octadec-9-enoxy]methyl]-2H-pyridine-3-carboxylic acid?
4-ethyl-1-[[(Z)-octadec-9-enoxy]methyl]-2H-pyridine-3-carboxylic acid has a molecular weight of 433.68 g/mol, XLogP of 7.62, 20 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-1-[[(Z)-octadec-9-enoxy]methyl]-2H-pyridine-3-carboxylic acid is sourced from PubChem (CID 70552030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).