3-[1-octadec-9-enoyl-4-piperidin-1-yl-3-(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)pyrrol-2-yl]propanoic acid

C39H64N2O6 — CID 57077432

IUPAC3-[1-octadec-9-enoyl-4-piperidin-1-yl-3-(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)pyrrol-2-yl]propanoic acid
SMILESCCCCCCCCC=CCCCCCCCC(=O)n1cc(N2CCCCC2)c(C(=O)C2OC(C)(C)OCC2(C)C)c1CCC(=O)O
InChIInChI=1S/C39H64N2O6/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21-24-33(42)41-29-32(40-27-22-20-23-28-40)35(31(41)25-26-34(43)44)36(45)37-38(2,3)30-46-39(4,5)47-37/h13-14,29,37H,6-12,15-28,30H2,1-5H3,(H,43,44)
InChIKeyXROADOUIDUBOSD-UHFFFAOYSA-N
MW656.95 g/mol
LogP9.53
Rot. Bonds21

About 3-[1-octadec-9-enoyl-4-piperidin-1-yl-3-(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)pyrrol-2-yl]propanoic acid

3-[1-octadec-9-enoyl-4-piperidin-1-yl-3-(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)pyrrol-2-yl]propanoic acid (PubChem CID 57077432) has the molecular formula C39H64N2O6 and a molecular weight of 656.95 g/mol. Its IUPAC name is 3-[1-octadec-9-enoyl-4-piperidin-1-yl-3-(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)pyrrol-2-yl]propanoic acid.

Molecular Properties

Compound Name3-[1-octadec-9-enoyl-4-piperidin-1-yl-3-(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)pyrrol-2-yl]propanoic acid
PubChem CID57077432
Molecular FormulaC39H64N2O6
Molecular Weight656.95 g/mol
Exact Mass656.48
IUPAC Name3-[1-octadec-9-enoyl-4-piperidin-1-yl-3-(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)pyrrol-2-yl]propanoic acid
SMILESCCCCCCCCC=CCCCCCCCC(=O)n1cc(N2CCCCC2)c(C(=O)C2OC(C)(C)OCC2(C)C)c1CCC(=O)O
InChIInChI=1S/C39H64N2O6/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21-24-33(42)41-29-32(40-27-22-20-23-28-40)35(31(41)25-26-34(43)44)36(45)37-38(2,3)30-46-39(4,5)47-37/h13-14,29,37H,6-12,15-28,30H2,1-5H3,(H,43,44)
InChIKeyXROADOUIDUBOSD-UHFFFAOYSA-N
XLogP9.53
TPSA98.07 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds21
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500656.95
LogP ≤ 59.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[1-octadec-9-enoyl-4-piperidin-1-yl-3-(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)pyrrol-2-yl]propanoic acid?
The IUPAC name of 3-[1-octadec-9-enoyl-4-piperidin-1-yl-3-(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)pyrrol-2-yl]propanoic acid (CID 57077432) is 3-[1-octadec-9-enoyl-4-piperidin-1-yl-3-(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)pyrrol-2-yl]propanoic acid.
What is the SMILES notation for 3-[1-octadec-9-enoyl-4-piperidin-1-yl-3-(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)pyrrol-2-yl]propanoic acid?
The canonical SMILES for 3-[1-octadec-9-enoyl-4-piperidin-1-yl-3-(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)pyrrol-2-yl]propanoic acid is CCCCCCCCC=CCCCCCCCC(=O)n1cc(N2CCCCC2)c(C(=O)C2OC(C)(C)OCC2(C)C)c1CCC(=O)O.
What is the InChIKey of 3-[1-octadec-9-enoyl-4-piperidin-1-yl-3-(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)pyrrol-2-yl]propanoic acid?
The InChIKey is XROADOUIDUBOSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H64N2O6/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21-24-33(42)41-29-32(40-27-22-20-23-28-40)35(31(41)25-26-34(43)44)36(45)37-38(2,3)30-46-39(4,5)47-37/h13-14,29,37H,6-12,15-28,30H2,1-5H3,(H,43,44).
What are the key properties of 3-[1-octadec-9-enoyl-4-piperidin-1-yl-3-(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)pyrrol-2-yl]propanoic acid?
3-[1-octadec-9-enoyl-4-piperidin-1-yl-3-(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)pyrrol-2-yl]propanoic acid has a molecular weight of 656.95 g/mol, XLogP of 9.53, 21 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-octadec-9-enoyl-4-piperidin-1-yl-3-(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)pyrrol-2-yl]propanoic acid is sourced from PubChem (CID 57077432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).