methyl 5-[(11R)-11-hydroxydodecyl]pyridine-2-carboxylate

C19H31NO3 — CID 102430174

IUPACmethyl 5-[(11R)-11-hydroxydodecyl]pyridine-2-carboxylate
SMILESCOC(=O)c1ccc(CCCCCCCCCC[C@@H](C)O)cn1
InChIInChI=1S/C19H31NO3/c1-16(21)11-9-7-5-3-4-6-8-10-12-17-13-14-18(20-15-17)19(22)23-2/h13-16,21H,3-12H2,1-2H3/t16-/m1/s1
InChIKeyYJVYRBYLEGAOMP-MRXNPFEDSA-N
MW321.46 g/mol
LogP4.30
Rot. Bonds12

About methyl 5-[(11R)-11-hydroxydodecyl]pyridine-2-carboxylate

methyl 5-[(11R)-11-hydroxydodecyl]pyridine-2-carboxylate (PubChem CID 102430174) has the molecular formula C19H31NO3 and a molecular weight of 321.46 g/mol. Its IUPAC name is methyl 5-[(11R)-11-hydroxydodecyl]pyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[(11R)-11-hydroxydodecyl]pyridine-2-carboxylate
PubChem CID102430174
Molecular FormulaC19H31NO3
Molecular Weight321.46 g/mol
Exact Mass321.23
IUPAC Namemethyl 5-[(11R)-11-hydroxydodecyl]pyridine-2-carboxylate
SMILESCOC(=O)c1ccc(CCCCCCCCCC[C@@H](C)O)cn1
InChIInChI=1S/C19H31NO3/c1-16(21)11-9-7-5-3-4-6-8-10-12-17-13-14-18(20-15-17)19(22)23-2/h13-16,21H,3-12H2,1-2H3/t16-/m1/s1
InChIKeyYJVYRBYLEGAOMP-MRXNPFEDSA-N
XLogP4.30
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.46
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 methyl 5-[(11R)-11-hydroxydodecyl]pyridine-2-carboxylate?
The IUPAC name of methyl 5-[(11R)-11-hydroxydodecyl]pyridine-2-carboxylate (CID 102430174) is methyl 5-[(11R)-11-hydroxydodecyl]pyridine-2-carboxylate.
What is the SMILES notation for methyl 5-[(11R)-11-hydroxydodecyl]pyridine-2-carboxylate?
The canonical SMILES for methyl 5-[(11R)-11-hydroxydodecyl]pyridine-2-carboxylate is COC(=O)c1ccc(CCCCCCCCCC[C@@H](C)O)cn1.
What is the InChIKey of methyl 5-[(11R)-11-hydroxydodecyl]pyridine-2-carboxylate?
The InChIKey is YJVYRBYLEGAOMP-MRXNPFEDSA-N. The full InChI is InChI=1S/C19H31NO3/c1-16(21)11-9-7-5-3-4-6-8-10-12-17-13-14-18(20-15-17)19(22)23-2/h13-16,21H,3-12H2,1-2H3/t16-/m1/s1.
What are the key properties of methyl 5-[(11R)-11-hydroxydodecyl]pyridine-2-carboxylate?
methyl 5-[(11R)-11-hydroxydodecyl]pyridine-2-carboxylate has a molecular weight of 321.46 g/mol, XLogP of 4.30, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[(11R)-11-hydroxydodecyl]pyridine-2-carboxylate is sourced from PubChem (CID 102430174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).