pyridin-3-ylmethyl 4,8,12-trimethyltridecanoate

C22H37NO2 — CID 91700200

IUPACpyridin-3-ylmethyl 4,8,12-trimethyltridecanoate
SMILESCC(C)CCCC(C)CCCC(C)CCC(=O)OCc1cccnc1
InChIInChI=1S/C22H37NO2/c1-18(2)8-5-9-19(3)10-6-11-20(4)13-14-22(24)25-17-21-12-7-15-23-16-21/h7,12,15-16,18-20H,5-6,8-11,13-14,17H2,1-4H3
InChIKeyZKAZTXHYCYOGLF-UHFFFAOYSA-N
MW347.54 g/mol
LogP6.17
Rot. Bonds13

About pyridin-3-ylmethyl 4,8,12-trimethyltridecanoate

pyridin-3-ylmethyl 4,8,12-trimethyltridecanoate (PubChem CID 91700200) has the molecular formula C22H37NO2 and a molecular weight of 347.54 g/mol. Its IUPAC name is pyridin-3-ylmethyl 4,8,12-trimethyltridecanoate.

Molecular Properties

Compound Namepyridin-3-ylmethyl 4,8,12-trimethyltridecanoate
PubChem CID91700200
Molecular FormulaC22H37NO2
Molecular Weight347.54 g/mol
Exact Mass347.28
IUPAC Namepyridin-3-ylmethyl 4,8,12-trimethyltridecanoate
SMILESCC(C)CCCC(C)CCCC(C)CCC(=O)OCc1cccnc1
InChIInChI=1S/C22H37NO2/c1-18(2)8-5-9-19(3)10-6-11-20(4)13-14-22(24)25-17-21-12-7-15-23-16-21/h7,12,15-16,18-20H,5-6,8-11,13-14,17H2,1-4H3
InChIKeyZKAZTXHYCYOGLF-UHFFFAOYSA-N
XLogP6.17
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500347.54
LogP ≤ 56.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

pyridin-3-ylmethyl 4-methylpentanoate
CID 14009314
pyridin-3-ylmethyl 24-methylpentacosanoate
CID 91704198
pyridin-3-ylmethyl 9-methyltetradecanoate
CID 91700055
pyridin-3-ylmethyl hexatetracontanoate
CID 102180878
pyridin-3-ylmethyl 18-fluorooctadecanoate
CID 91704219
pyridin-3-ylmethyl (3S)-3-(aminomethyl)-5-methylhexanoate
CID 122155433
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-11-enoate
CID 91700109
pyridin-3-ylmethyl (Z)-nonadec-8-enoate
CID 91700351
pyridin-3-ylmethyl 2-propylpentanoate
CID 10243172

Frequently Asked Questions

What is the IUPAC name of pyridin-3-ylmethyl 4,8,12-trimethyltridecanoate?
The IUPAC name of pyridin-3-ylmethyl 4,8,12-trimethyltridecanoate (CID 91700200) is pyridin-3-ylmethyl 4,8,12-trimethyltridecanoate.
What is the SMILES notation for pyridin-3-ylmethyl 4,8,12-trimethyltridecanoate?
The canonical SMILES for pyridin-3-ylmethyl 4,8,12-trimethyltridecanoate is CC(C)CCCC(C)CCCC(C)CCC(=O)OCc1cccnc1.
What is the InChIKey of pyridin-3-ylmethyl 4,8,12-trimethyltridecanoate?
The InChIKey is ZKAZTXHYCYOGLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H37NO2/c1-18(2)8-5-9-19(3)10-6-11-20(4)13-14-22(24)25-17-21-12-7-15-23-16-21/h7,12,15-16,18-20H,5-6,8-11,13-14,17H2,1-4H3.
What are the key properties of pyridin-3-ylmethyl 4,8,12-trimethyltridecanoate?
pyridin-3-ylmethyl 4,8,12-trimethyltridecanoate has a molecular weight of 347.54 g/mol, XLogP of 6.17, 13 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for pyridin-3-ylmethyl 4,8,12-trimethyltridecanoate is sourced from PubChem (CID 91700200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).