pyridin-3-ylmethyl 9-methyltetradecanoate

C21H35NO2 — CID 91700055

IUPACpyridin-3-ylmethyl 9-methyltetradecanoate
SMILESCCCCCC(C)CCCCCCCC(=O)OCc1cccnc1
InChIInChI=1S/C21H35NO2/c1-3-4-8-12-19(2)13-9-6-5-7-10-15-21(23)24-18-20-14-11-16-22-17-20/h11,14,16-17,19H,3-10,12-13,15,18H2,1-2H3
InChIKeyPVDXBWIRLVAGLO-UHFFFAOYSA-N
MW333.52 g/mol
LogP6.07
Rot. Bonds14

About pyridin-3-ylmethyl 9-methyltetradecanoate

pyridin-3-ylmethyl 9-methyltetradecanoate (PubChem CID 91700055) has the molecular formula C21H35NO2 and a molecular weight of 333.52 g/mol. Its IUPAC name is pyridin-3-ylmethyl 9-methyltetradecanoate.

Molecular Properties

Compound Namepyridin-3-ylmethyl 9-methyltetradecanoate
PubChem CID91700055
Molecular FormulaC21H35NO2
Molecular Weight333.52 g/mol
Exact Mass333.27
IUPAC Namepyridin-3-ylmethyl 9-methyltetradecanoate
SMILESCCCCCC(C)CCCCCCCC(=O)OCc1cccnc1
InChIInChI=1S/C21H35NO2/c1-3-4-8-12-19(2)13-9-6-5-7-10-15-21(23)24-18-20-14-11-16-22-17-20/h11,14,16-17,19H,3-10,12-13,15,18H2,1-2H3
InChIKeyPVDXBWIRLVAGLO-UHFFFAOYSA-N
XLogP6.07
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500333.52
LogP ≤ 56.07
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 hexatetracontanoate
CID 102180878
pyridin-3-ylmethyl 24-methylpentacosanoate
CID 91704198
pyridin-3-ylmethyl 5-hexylsulfanylpentanoate
CID 91724056
pyridin-3-ylmethyl (Z)-nonadec-8-enoate
CID 91700351
pyridin-3-ylmethyl (Z)-nonadec-11-enoate
CID 91700109
pyridin-3-ylmethyl 4,8,12-trimethyltridecanoate
CID 91700200
pyridin-3-ylmethyl (Z)-tetradec-9-enoate
CID 91700112
pyridin-3-ylmethyl 8-(2-hexylcyclopropyl)octanoate
CID 91700108
pyridin-3-ylmethyl octadeca-10,11-dienoate
CID 91700268
pyridin-3-ylmethyl octadeca-6,7-dienoate
CID 91700360
pyridin-3-ylmethyl 18-fluorooctadecanoate
CID 91704219
pyridin-3-ylmethyl 4-methylpentanoate
CID 14009314

Frequently Asked Questions

What is the IUPAC name of pyridin-3-ylmethyl 9-methyltetradecanoate?
The IUPAC name of pyridin-3-ylmethyl 9-methyltetradecanoate (CID 91700055) is pyridin-3-ylmethyl 9-methyltetradecanoate.
What is the SMILES notation for pyridin-3-ylmethyl 9-methyltetradecanoate?
The canonical SMILES for pyridin-3-ylmethyl 9-methyltetradecanoate is CCCCCC(C)CCCCCCCC(=O)OCc1cccnc1.
What is the InChIKey of pyridin-3-ylmethyl 9-methyltetradecanoate?
The InChIKey is PVDXBWIRLVAGLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H35NO2/c1-3-4-8-12-19(2)13-9-6-5-7-10-15-21(23)24-18-20-14-11-16-22-17-20/h11,14,16-17,19H,3-10,12-13,15,18H2,1-2H3.
What are the key properties of pyridin-3-ylmethyl 9-methyltetradecanoate?
pyridin-3-ylmethyl 9-methyltetradecanoate has a molecular weight of 333.52 g/mol, XLogP of 6.07, 14 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for pyridin-3-ylmethyl 9-methyltetradecanoate is sourced from PubChem (CID 91700055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).