2-pyridin-2-yloctadec-9-enoic acid

C23H37NO2 — CID 67887728

IUPAC2-pyridin-2-yloctadec-9-enoic acid
SMILESCCCCCCCCC=CCCCCCCC(C(=O)O)c1ccccn1
InChIInChI=1S/C23H37NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18-21(23(25)26)22-19-16-17-20-24-22/h9-10,16-17,19-21H,2-8,11-15,18H2,1H3,(H,25,26)
InChIKeyPTWFJAOTCKHPST-UHFFFAOYSA-N
MW359.55 g/mol
LogP6.90
Rot. Bonds16

About 2-pyridin-2-yloctadec-9-enoic acid

2-pyridin-2-yloctadec-9-enoic acid (PubChem CID 67887728) has the molecular formula C23H37NO2 and a molecular weight of 359.55 g/mol. Its IUPAC name is 2-pyridin-2-yloctadec-9-enoic acid.

Molecular Properties

Compound Name2-pyridin-2-yloctadec-9-enoic acid
PubChem CID67887728
Molecular FormulaC23H37NO2
Molecular Weight359.55 g/mol
Exact Mass359.28
IUPAC Name2-pyridin-2-yloctadec-9-enoic acid
SMILESCCCCCCCCC=CCCCCCCC(C(=O)O)c1ccccn1
InChIInChI=1S/C23H37NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18-21(23(25)26)22-19-16-17-20-24-22/h9-10,16-17,19-21H,2-8,11-15,18H2,1H3,(H,25,26)
InChIKeyPTWFJAOTCKHPST-UHFFFAOYSA-N
XLogP6.90
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500359.55
LogP ≤ 56.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(Z)-2-(4-phenylphenyl)octadec-9-enoic acid
CID 163591600
(Z)-2-[(Z)-octadec-9-enyl]docos-13-enoic acid
CID 87920196
2-icos-11-enyltetracos-15-enoic acid
CID 54547643
2-[(Z)-tetradec-7-enyl]icosanoic acid
CID 56844148
(9Z,12Z)-2-hexyloctadeca-9,12-dienoic acid
CID 122446351
3-pyridin-2-yldecan-4-one
CID 151300777
2-tridecan-6-ylpyridine
CID 139295924
(9Z,12Z,15Z)-2-phenyloctadeca-9,12,15-trienoic acid
CID 141172455
(Z)-N-pyridin-2-yloctadec-9-enamide
CID 145189388
(Z)-2-quinolin-4-yloctadec-9-enamide
CID 122703946
2-dodecyloctadeca-9,12,15-trienoic acid
CID 54256759
2-[(Z)-heptadec-10-enyl]propanedioic acid
CID 174772234

Frequently Asked Questions

What is the IUPAC name of 2-pyridin-2-yloctadec-9-enoic acid?
The IUPAC name of 2-pyridin-2-yloctadec-9-enoic acid (CID 67887728) is 2-pyridin-2-yloctadec-9-enoic acid.
What is the SMILES notation for 2-pyridin-2-yloctadec-9-enoic acid?
The canonical SMILES for 2-pyridin-2-yloctadec-9-enoic acid is CCCCCCCCC=CCCCCCCC(C(=O)O)c1ccccn1.
What is the InChIKey of 2-pyridin-2-yloctadec-9-enoic acid?
The InChIKey is PTWFJAOTCKHPST-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H37NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18-21(23(25)26)22-19-16-17-20-24-22/h9-10,16-17,19-21H,2-8,11-15,18H2,1H3,(H,25,26).
What are the key properties of 2-pyridin-2-yloctadec-9-enoic acid?
2-pyridin-2-yloctadec-9-enoic acid has a molecular weight of 359.55 g/mol, XLogP of 6.90, 16 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-pyridin-2-yloctadec-9-enoic acid is sourced from PubChem (CID 67887728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).