[(5Z,28Z)-tritriaconta-5,28-dien-17-yl] pyridine-4-carboxylate

C39H67NO2 — CID 11028281

IUPAC[(5Z,28Z)-tritriaconta-5,28-dien-17-yl] pyridine-4-carboxylate
SMILESCCCC/C=C\CCCCCCCCCCC(CCCCCCCCCC/C=C\CCCC)OC(=O)c1ccncc1
InChIInChI=1S/C39H67NO2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-38(42-39(41)37-33-35-40-36-34-37)32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h9-12,33-36,38H,3-8,13-32H2,1-2H3/b11-9-,12-10-
InChIKeyABBGAVABEVQCAY-HWAYABPNSA-N
MW581.97 g/mol
LogP12.90
Rot. Bonds30

About [(5Z,28Z)-tritriaconta-5,28-dien-17-yl] pyridine-4-carboxylate

[(5Z,28Z)-tritriaconta-5,28-dien-17-yl] pyridine-4-carboxylate (PubChem CID 11028281) has the molecular formula C39H67NO2 and a molecular weight of 581.97 g/mol. Its IUPAC name is [(5Z,28Z)-tritriaconta-5,28-dien-17-yl] pyridine-4-carboxylate.

Molecular Properties

Compound Name[(5Z,28Z)-tritriaconta-5,28-dien-17-yl] pyridine-4-carboxylate
PubChem CID11028281
Molecular FormulaC39H67NO2
Molecular Weight581.97 g/mol
Exact Mass581.52
IUPAC Name[(5Z,28Z)-tritriaconta-5,28-dien-17-yl] pyridine-4-carboxylate
SMILESCCCC/C=C\CCCCCCCCCCC(CCCCCCCCCC/C=C\CCCC)OC(=O)c1ccncc1
InChIInChI=1S/C39H67NO2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-38(42-39(41)37-33-35-40-36-34-37)32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h9-12,33-36,38H,3-8,13-32H2,1-2H3/b11-9-,12-10-
InChIKeyABBGAVABEVQCAY-HWAYABPNSA-N
XLogP12.90
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds30
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.97
LogP ≤ 512.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

tridecan-5-yl 4-bromobenzoate
CID 603242
decan-4-yl benzoate
CID 13141769
nonacosan-15-yl 1-methylpyridin-1-ium-4-carboxylate
CID 11734566
[(Z)-tetracont-9-en-18-yl] hydrogen carbonate
CID 88508610
[(Z)-1-oxooctadec-9-en-2-yl] benzoate
CID 89296568
diheptan-3-yl benzene-1,4-dicarboxylate
CID 66810889
2-(pyridine-3-carbonyloxy)icosa-8,11,14-trienoic acid
CID 70293088
[(E)-pentacos-11-en-8-yl] acetate
CID 126648537
icos-13-en-10-yl acetate
CID 175361590
icosan-9-yl (Z)-docos-13-enoate
CID 25125275
tetradec-10-en-5-yl acetate
CID 54019946
ethane;[(7Z,26Z)-tritriaconta-7,26-dien-17-yl] pentanoate
CID 171792492

Frequently Asked Questions

What is the IUPAC name of [(5Z,28Z)-tritriaconta-5,28-dien-17-yl] pyridine-4-carboxylate?
The IUPAC name of [(5Z,28Z)-tritriaconta-5,28-dien-17-yl] pyridine-4-carboxylate (CID 11028281) is [(5Z,28Z)-tritriaconta-5,28-dien-17-yl] pyridine-4-carboxylate.
What is the SMILES notation for [(5Z,28Z)-tritriaconta-5,28-dien-17-yl] pyridine-4-carboxylate?
The canonical SMILES for [(5Z,28Z)-tritriaconta-5,28-dien-17-yl] pyridine-4-carboxylate is CCCC/C=C\CCCCCCCCCCC(CCCCCCCCCC/C=C\CCCC)OC(=O)c1ccncc1.
What is the InChIKey of [(5Z,28Z)-tritriaconta-5,28-dien-17-yl] pyridine-4-carboxylate?
The InChIKey is ABBGAVABEVQCAY-HWAYABPNSA-N. The full InChI is InChI=1S/C39H67NO2/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-38(42-39(41)37-33-35-40-36-34-37)32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h9-12,33-36,38H,3-8,13-32H2,1-2H3/b11-9-,12-10-.
What are the key properties of [(5Z,28Z)-tritriaconta-5,28-dien-17-yl] pyridine-4-carboxylate?
[(5Z,28Z)-tritriaconta-5,28-dien-17-yl] pyridine-4-carboxylate has a molecular weight of 581.97 g/mol, XLogP of 12.90, 30 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(5Z,28Z)-tritriaconta-5,28-dien-17-yl] pyridine-4-carboxylate is sourced from PubChem (CID 11028281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).