pyridin-3-ylmethyl 24-methylpentacosanoate

C32H57NO2 — CID 91704198

IUPACpyridin-3-ylmethyl 24-methylpentacosanoate
SMILESCC(C)CCCCCCCCCCCCCCCCCCCCCCC(=O)OCc1cccnc1
InChIInChI=1S/C32H57NO2/c1-30(2)24-21-19-17-15-13-11-9-7-5-3-4-6-8-10-12-14-16-18-20-22-26-32(34)35-29-31-25-23-27-33-28-31/h23,25,27-28,30H,3-22,24,26,29H2,1-2H3
InChIKeyLZWATWKXSSGORH-UHFFFAOYSA-N
MW487.81 g/mol
LogP10.36
Rot. Bonds25

About pyridin-3-ylmethyl 24-methylpentacosanoate

pyridin-3-ylmethyl 24-methylpentacosanoate (PubChem CID 91704198) has the molecular formula C32H57NO2 and a molecular weight of 487.81 g/mol. Its IUPAC name is pyridin-3-ylmethyl 24-methylpentacosanoate.

Molecular Properties

Compound Namepyridin-3-ylmethyl 24-methylpentacosanoate
PubChem CID91704198
Molecular FormulaC32H57NO2
Molecular Weight487.81 g/mol
Exact Mass487.44
IUPAC Namepyridin-3-ylmethyl 24-methylpentacosanoate
SMILESCC(C)CCCCCCCCCCCCCCCCCCCCCCC(=O)OCc1cccnc1
InChIInChI=1S/C32H57NO2/c1-30(2)24-21-19-17-15-13-11-9-7-5-3-4-6-8-10-12-14-16-18-20-22-26-32(34)35-29-31-25-23-27-33-28-31/h23,25,27-28,30H,3-22,24,26,29H2,1-2H3
InChIKeyLZWATWKXSSGORH-UHFFFAOYSA-N
XLogP10.36
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds25
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.81
LogP ≤ 510.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

pyridin-3-ylmethyl 4-methylpentanoate
CID 14009314
pyridin-3-ylmethyl 9-methyltetradecanoate
CID 91700055
pyridin-3-ylmethyl 4,8,12-trimethyltridecanoate
CID 91700200
pyridin-3-ylmethyl hexatetracontanoate
CID 102180878
pyridin-3-ylmethyl 18-fluorooctadecanoate
CID 91704219
pyridin-3-ylmethyl dec-9-enoate
CID 91700049
pyridin-3-ylmethyl 5-hexylsulfanylpentanoate
CID 91724056
pyridin-3-ylmethyl (Z)-tetradec-9-enoate
CID 91700112
pyridin-3-ylmethyl (Z)-nonadec-8-enoate
CID 91700351
pyridin-3-ylmethyl (Z)-nonadec-11-enoate
CID 91700109
10-O-benzyl 1-O-(8-methylnonyl) decanedioate
CID 174534617
pyridin-3-ylmethyl octadeca-10,11-dienoate
CID 91700268

Frequently Asked Questions

What is the IUPAC name of pyridin-3-ylmethyl 24-methylpentacosanoate?
The IUPAC name of pyridin-3-ylmethyl 24-methylpentacosanoate (CID 91704198) is pyridin-3-ylmethyl 24-methylpentacosanoate.
What is the SMILES notation for pyridin-3-ylmethyl 24-methylpentacosanoate?
The canonical SMILES for pyridin-3-ylmethyl 24-methylpentacosanoate is CC(C)CCCCCCCCCCCCCCCCCCCCCCC(=O)OCc1cccnc1.
What is the InChIKey of pyridin-3-ylmethyl 24-methylpentacosanoate?
The InChIKey is LZWATWKXSSGORH-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H57NO2/c1-30(2)24-21-19-17-15-13-11-9-7-5-3-4-6-8-10-12-14-16-18-20-22-26-32(34)35-29-31-25-23-27-33-28-31/h23,25,27-28,30H,3-22,24,26,29H2,1-2H3.
What are the key properties of pyridin-3-ylmethyl 24-methylpentacosanoate?
pyridin-3-ylmethyl 24-methylpentacosanoate has a molecular weight of 487.81 g/mol, XLogP of 10.36, 25 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for pyridin-3-ylmethyl 24-methylpentacosanoate is sourced from PubChem (CID 91704198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).