dipropyl pyridine-2,5-dicarboxylate;2-ethylhexane-1,3-diol

C21H35NO6 — CID 158975658

IUPACdipropyl pyridine-2,5-dicarboxylate;2-ethylhexane-1,3-diol
SMILESCCCC(O)C(CC)CO.CCCOC(=O)c1ccc(C(=O)OCCC)nc1
InChIInChI=1S/C13H17NO4.C8H18O2/c1-3-7-17-12(15)10-5-6-11(14-9-10)13(16)18-8-4-2;1-3-5-8(10)7(4-2)6-9/h5-6,9H,3-4,7-8H2,1-2H3;7-10H,3-6H2,1-2H3
InChIKeyJOJAMXYGZZZQGJ-UHFFFAOYSA-N
MW397.51 g/mol
LogP3.38
Rot. Bonds11

About dipropyl pyridine-2,5-dicarboxylate;2-ethylhexane-1,3-diol

dipropyl pyridine-2,5-dicarboxylate;2-ethylhexane-1,3-diol (PubChem CID 158975658) has the molecular formula C21H35NO6 and a molecular weight of 397.51 g/mol. Its IUPAC name is dipropyl pyridine-2,5-dicarboxylate;2-ethylhexane-1,3-diol.

Molecular Properties

Compound Namedipropyl pyridine-2,5-dicarboxylate;2-ethylhexane-1,3-diol
PubChem CID158975658
Molecular FormulaC21H35NO6
Molecular Weight397.51 g/mol
Exact Mass397.25
IUPAC Namedipropyl pyridine-2,5-dicarboxylate;2-ethylhexane-1,3-diol
SMILESCCCC(O)C(CC)CO.CCCOC(=O)c1ccc(C(=O)OCCC)nc1
InChIInChI=1S/C13H17NO4.C8H18O2/c1-3-7-17-12(15)10-5-6-11(14-9-10)13(16)18-8-4-2;1-3-5-8(10)7(4-2)6-9/h5-6,9H,3-4,7-8H2,1-2H3;7-10H,3-6H2,1-2H3
InChIKeyJOJAMXYGZZZQGJ-UHFFFAOYSA-N
XLogP3.38
TPSA105.95 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.51
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

dibutyl pyridine-2,5-dicarboxylate
CID 4266603
2-O-ethyl 5-O-methyl pyridine-2,5-dicarboxylate
CID 152564133
butyl 5-aminopyridine-2-carboxylate
CID 81315833
5-O-[(2S)-1-ethoxy-1-oxopropan-2-yl] 2-O-[(2R)-1-ethoxy-1-oxopropan-2-yl] pyridine-2,5-dicarboxylate
CID 6999262
4-O-(2-ethylbutyl) 1-O-propyl benzene-1,4-dicarboxylate
CID 91730701
4-O-(4-methylheptan-3-yl) 1-O-propyl benzene-1,4-dicarboxylate
CID 91730754
2-methylsulfonylethyl 5-aminopyridine-2-carboxylate
CID 81316375
propyl isoquinoline-3-carboxylate
CID 162715167
2-methylpentyl 6-aminopyridine-3-carboxylate
CID 103284118
propyl 4-hydroxybenzoate
CID 66683808
bis(3-methoxy-2,2-dimethyl-3-oxopropyl) pyridine-2,5-dicarboxylate
CID 14210544
4-O-(2-methoxyethyl) 1-O-propyl benzene-1,4-dicarboxylate
CID 91730612

Frequently Asked Questions

What is the IUPAC name of dipropyl pyridine-2,5-dicarboxylate;2-ethylhexane-1,3-diol?
The IUPAC name of dipropyl pyridine-2,5-dicarboxylate;2-ethylhexane-1,3-diol (CID 158975658) is dipropyl pyridine-2,5-dicarboxylate;2-ethylhexane-1,3-diol.
What is the SMILES notation for dipropyl pyridine-2,5-dicarboxylate;2-ethylhexane-1,3-diol?
The canonical SMILES for dipropyl pyridine-2,5-dicarboxylate;2-ethylhexane-1,3-diol is CCCC(O)C(CC)CO.CCCOC(=O)c1ccc(C(=O)OCCC)nc1.
What is the InChIKey of dipropyl pyridine-2,5-dicarboxylate;2-ethylhexane-1,3-diol?
The InChIKey is JOJAMXYGZZZQGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO4.C8H18O2/c1-3-7-17-12(15)10-5-6-11(14-9-10)13(16)18-8-4-2;1-3-5-8(10)7(4-2)6-9/h5-6,9H,3-4,7-8H2,1-2H3;7-10H,3-6H2,1-2H3.
What are the key properties of dipropyl pyridine-2,5-dicarboxylate;2-ethylhexane-1,3-diol?
dipropyl pyridine-2,5-dicarboxylate;2-ethylhexane-1,3-diol has a molecular weight of 397.51 g/mol, XLogP of 3.38, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dipropyl pyridine-2,5-dicarboxylate;2-ethylhexane-1,3-diol is sourced from PubChem (CID 158975658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).