pyridin-3-yl 4,5-bis(acetyloxymethyl)-2-methyldodecanoate

C24H37NO6 — CID 3014184

IUPACpyridin-3-yl 4,5-bis(acetyloxymethyl)-2-methyldodecanoate
SMILESCCCCCCCC(COC(C)=O)C(COC(C)=O)CC(C)C(=O)Oc1cccnc1
InChIInChI=1S/C24H37NO6/c1-5-6-7-8-9-11-21(16-29-19(3)26)22(17-30-20(4)27)14-18(2)24(28)31-23-12-10-13-25-15-23/h10,12-13,15,18,21-22H,5-9,11,14,16-17H2,1-4H3
InChIKeyZBGMPHUNGYAZDI-UHFFFAOYSA-N
MW435.56 g/mol
LogP4.73
Rot. Bonds15

About pyridin-3-yl 4,5-bis(acetyloxymethyl)-2-methyldodecanoate

pyridin-3-yl 4,5-bis(acetyloxymethyl)-2-methyldodecanoate (PubChem CID 3014184) has the molecular formula C24H37NO6 and a molecular weight of 435.56 g/mol. Its IUPAC name is pyridin-3-yl 4,5-bis(acetyloxymethyl)-2-methyldodecanoate.

Molecular Properties

Compound Namepyridin-3-yl 4,5-bis(acetyloxymethyl)-2-methyldodecanoate
PubChem CID3014184
Molecular FormulaC24H37NO6
Molecular Weight435.56 g/mol
Exact Mass435.26
IUPAC Namepyridin-3-yl 4,5-bis(acetyloxymethyl)-2-methyldodecanoate
SMILESCCCCCCCC(COC(C)=O)C(COC(C)=O)CC(C)C(=O)Oc1cccnc1
InChIInChI=1S/C24H37NO6/c1-5-6-7-8-9-11-21(16-29-19(3)26)22(17-30-20(4)27)14-18(2)24(28)31-23-12-10-13-25-15-23/h10,12-13,15,18,21-22H,5-9,11,14,16-17H2,1-4H3
InChIKeyZBGMPHUNGYAZDI-UHFFFAOYSA-N
XLogP4.73
TPSA91.79 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.56
LogP ≤ 54.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of pyridin-3-yl 4,5-bis(acetyloxymethyl)-2-methyldodecanoate?
The IUPAC name of pyridin-3-yl 4,5-bis(acetyloxymethyl)-2-methyldodecanoate (CID 3014184) is pyridin-3-yl 4,5-bis(acetyloxymethyl)-2-methyldodecanoate.
What is the SMILES notation for pyridin-3-yl 4,5-bis(acetyloxymethyl)-2-methyldodecanoate?
The canonical SMILES for pyridin-3-yl 4,5-bis(acetyloxymethyl)-2-methyldodecanoate is CCCCCCCC(COC(C)=O)C(COC(C)=O)CC(C)C(=O)Oc1cccnc1.
What is the InChIKey of pyridin-3-yl 4,5-bis(acetyloxymethyl)-2-methyldodecanoate?
The InChIKey is ZBGMPHUNGYAZDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H37NO6/c1-5-6-7-8-9-11-21(16-29-19(3)26)22(17-30-20(4)27)14-18(2)24(28)31-23-12-10-13-25-15-23/h10,12-13,15,18,21-22H,5-9,11,14,16-17H2,1-4H3.
What are the key properties of pyridin-3-yl 4,5-bis(acetyloxymethyl)-2-methyldodecanoate?
pyridin-3-yl 4,5-bis(acetyloxymethyl)-2-methyldodecanoate has a molecular weight of 435.56 g/mol, XLogP of 4.73, 15 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for pyridin-3-yl 4,5-bis(acetyloxymethyl)-2-methyldodecanoate is sourced from PubChem (CID 3014184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).