4-[1-[5-(4-carboxy-2-ethyl-3-hydroxybutyl)-3-ethyl-5-methyloxolan-2-yl]propyl]-1-methyl-1,2-dihydropyridin-1-ium-3-carboxylate

C24H39NO6 — CID 163121802

IUPAC4-[1-[5-(4-carboxy-2-ethyl-3-hydroxybutyl)-3-ethyl-5-methyloxolan-2-yl]propyl]-1-methyl-1,2-dihydropyridin-1-ium-3-carboxylate
SMILESCCC(CC1(C)CC(CC)C(C(CC)C2=C(C(=O)[O-])C[NH+](C)C=C2)O1)C(O)CC(=O)O
InChIInChI=1S/C24H39NO6/c1-6-15(20(26)11-21(27)28)12-24(4)13-16(7-2)22(31-24)17(8-3)18-9-10-25(5)14-19(18)23(29)30/h9-10,15-17,20,22,26H,6-8,11-14H2,1-5H3,(H,27,28)(H,29,30)
InChIKeyBUDCZVFMFFVZCK-UHFFFAOYSA-N
MW437.58 g/mol
LogP0.93
Rot. Bonds11

About 4-[1-[5-(4-carboxy-2-ethyl-3-hydroxybutyl)-3-ethyl-5-methyloxolan-2-yl]propyl]-1-methyl-1,2-dihydropyridin-1-ium-3-carboxylate

4-[1-[5-(4-carboxy-2-ethyl-3-hydroxybutyl)-3-ethyl-5-methyloxolan-2-yl]propyl]-1-methyl-1,2-dihydropyridin-1-ium-3-carboxylate (PubChem CID 163121802) has the molecular formula C24H39NO6 and a molecular weight of 437.58 g/mol. Its IUPAC name is 4-[1-[5-(4-carboxy-2-ethyl-3-hydroxybutyl)-3-ethyl-5-methyloxolan-2-yl]propyl]-1-methyl-1,2-dihydropyridin-1-ium-3-carboxylate.

Molecular Properties

Compound Name4-[1-[5-(4-carboxy-2-ethyl-3-hydroxybutyl)-3-ethyl-5-methyloxolan-2-yl]propyl]-1-methyl-1,2-dihydropyridin-1-ium-3-carboxylate
PubChem CID163121802
Molecular FormulaC24H39NO6
Molecular Weight437.58 g/mol
Exact Mass437.28
IUPAC Name4-[1-[5-(4-carboxy-2-ethyl-3-hydroxybutyl)-3-ethyl-5-methyloxolan-2-yl]propyl]-1-methyl-1,2-dihydropyridin-1-ium-3-carboxylate
SMILESCCC(CC1(C)CC(CC)C(C(CC)C2=C(C(=O)[O-])C[NH+](C)C=C2)O1)C(O)CC(=O)O
InChIInChI=1S/C24H39NO6/c1-6-15(20(26)11-21(27)28)12-24(4)13-16(7-2)22(31-24)17(8-3)18-9-10-25(5)14-19(18)23(29)30/h9-10,15-17,20,22,26H,6-8,11-14H2,1-5H3,(H,27,28)(H,29,30)
InChIKeyBUDCZVFMFFVZCK-UHFFFAOYSA-N
XLogP0.93
TPSA111.33 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.58
LogP ≤ 50.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

4-[1-[5-(4-carboxy-2-ethyl-3-hydroxybutyl)-3-ethyl-5-methyloxolan-2-yl]propyl]-1-methyl-2H-pyridine-3-carboxylic acid
CID 163121803
4-[(1S)-1-[(2R,3R,5R)-5-[(2R,3R)-4-carboxy-2-ethyl-3-hydroxybutyl]-3-ethyl-5-methyloxolan-2-yl]propyl]-1-methyl-1,2-dihydropyridin-1-ium-3-carboxylate
CID 163121804
4-[(1S)-1-[(2R,3R,5R)-5-[(2R,3R)-4-carboxy-2-ethyl-3-hydroxybutyl]-3-ethyl-5-methyloxolan-2-yl]propyl]-1-methyl-2H-pyridine-3-carboxylic acid
CID 163121805

Frequently Asked Questions

What is the IUPAC name of 4-[1-[5-(4-carboxy-2-ethyl-3-hydroxybutyl)-3-ethyl-5-methyloxolan-2-yl]propyl]-1-methyl-1,2-dihydropyridin-1-ium-3-carboxylate?
The IUPAC name of 4-[1-[5-(4-carboxy-2-ethyl-3-hydroxybutyl)-3-ethyl-5-methyloxolan-2-yl]propyl]-1-methyl-1,2-dihydropyridin-1-ium-3-carboxylate (CID 163121802) is 4-[1-[5-(4-carboxy-2-ethyl-3-hydroxybutyl)-3-ethyl-5-methyloxolan-2-yl]propyl]-1-methyl-1,2-dihydropyridin-1-ium-3-carboxylate.
What is the SMILES notation for 4-[1-[5-(4-carboxy-2-ethyl-3-hydroxybutyl)-3-ethyl-5-methyloxolan-2-yl]propyl]-1-methyl-1,2-dihydropyridin-1-ium-3-carboxylate?
The canonical SMILES for 4-[1-[5-(4-carboxy-2-ethyl-3-hydroxybutyl)-3-ethyl-5-methyloxolan-2-yl]propyl]-1-methyl-1,2-dihydropyridin-1-ium-3-carboxylate is CCC(CC1(C)CC(CC)C(C(CC)C2=C(C(=O)[O-])C[NH+](C)C=C2)O1)C(O)CC(=O)O.
What is the InChIKey of 4-[1-[5-(4-carboxy-2-ethyl-3-hydroxybutyl)-3-ethyl-5-methyloxolan-2-yl]propyl]-1-methyl-1,2-dihydropyridin-1-ium-3-carboxylate?
The InChIKey is BUDCZVFMFFVZCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H39NO6/c1-6-15(20(26)11-21(27)28)12-24(4)13-16(7-2)22(31-24)17(8-3)18-9-10-25(5)14-19(18)23(29)30/h9-10,15-17,20,22,26H,6-8,11-14H2,1-5H3,(H,27,28)(H,29,30).
What are the key properties of 4-[1-[5-(4-carboxy-2-ethyl-3-hydroxybutyl)-3-ethyl-5-methyloxolan-2-yl]propyl]-1-methyl-1,2-dihydropyridin-1-ium-3-carboxylate?
4-[1-[5-(4-carboxy-2-ethyl-3-hydroxybutyl)-3-ethyl-5-methyloxolan-2-yl]propyl]-1-methyl-1,2-dihydropyridin-1-ium-3-carboxylate has a molecular weight of 437.58 g/mol, XLogP of 0.93, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[5-(4-carboxy-2-ethyl-3-hydroxybutyl)-3-ethyl-5-methyloxolan-2-yl]propyl]-1-methyl-1,2-dihydropyridin-1-ium-3-carboxylate is sourced from PubChem (CID 163121802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).