3-[3-(2,4-dihydroxy-3,3-dimethylbutanoyl)-1-octadec-9-enoyl-4-piperidin-1-ylpyrrol-2-yl]propanoic acid

C36H60N2O6 — CID 57101786

IUPAC3-[3-(2,4-dihydroxy-3,3-dimethylbutanoyl)-1-octadec-9-enoyl-4-piperidin-1-ylpyrrol-2-yl]propanoic acid
SMILESCCCCCCCCC=CCCCCCCCC(=O)n1cc(N2CCCCC2)c(C(=O)C(O)C(C)(C)CO)c1CCC(=O)O
InChIInChI=1S/C36H60N2O6/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-22-31(40)38-27-30(37-25-20-18-21-26-37)33(29(38)23-24-32(41)42)34(43)35(44)36(2,3)28-39/h11-12,27,35,39,44H,4-10,13-26,28H2,1-3H3,(H,41,42)
InChIKeyNDUBGPSMXDAPTH-UHFFFAOYSA-N
MW616.88 g/mol
LogP7.74
Rot. Bonds23

About 3-[3-(2,4-dihydroxy-3,3-dimethylbutanoyl)-1-octadec-9-enoyl-4-piperidin-1-ylpyrrol-2-yl]propanoic acid

3-[3-(2,4-dihydroxy-3,3-dimethylbutanoyl)-1-octadec-9-enoyl-4-piperidin-1-ylpyrrol-2-yl]propanoic acid (PubChem CID 57101786) has the molecular formula C36H60N2O6 and a molecular weight of 616.88 g/mol. Its IUPAC name is 3-[3-(2,4-dihydroxy-3,3-dimethylbutanoyl)-1-octadec-9-enoyl-4-piperidin-1-ylpyrrol-2-yl]propanoic acid.

Molecular Properties

Compound Name3-[3-(2,4-dihydroxy-3,3-dimethylbutanoyl)-1-octadec-9-enoyl-4-piperidin-1-ylpyrrol-2-yl]propanoic acid
PubChem CID57101786
Molecular FormulaC36H60N2O6
Molecular Weight616.88 g/mol
Exact Mass616.45
IUPAC Name3-[3-(2,4-dihydroxy-3,3-dimethylbutanoyl)-1-octadec-9-enoyl-4-piperidin-1-ylpyrrol-2-yl]propanoic acid
SMILESCCCCCCCCC=CCCCCCCCC(=O)n1cc(N2CCCCC2)c(C(=O)C(O)C(C)(C)CO)c1CCC(=O)O
InChIInChI=1S/C36H60N2O6/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-22-31(40)38-27-30(37-25-20-18-21-26-37)33(29(38)23-24-32(41)42)34(43)35(44)36(2,3)28-39/h11-12,27,35,39,44H,4-10,13-26,28H2,1-3H3,(H,41,42)
InChIKeyNDUBGPSMXDAPTH-UHFFFAOYSA-N
XLogP7.74
TPSA120.07 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds23
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.88
LogP ≤ 57.74
H-Bond Donors ≤ 53
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-[3-(2,4-dihydroxy-3,3-dimethylbutanoyl)-1-octadec-9-enoyl-4-piperidin-1-ylpyrrol-2-yl]propanoic acid?
The IUPAC name of 3-[3-(2,4-dihydroxy-3,3-dimethylbutanoyl)-1-octadec-9-enoyl-4-piperidin-1-ylpyrrol-2-yl]propanoic acid (CID 57101786) is 3-[3-(2,4-dihydroxy-3,3-dimethylbutanoyl)-1-octadec-9-enoyl-4-piperidin-1-ylpyrrol-2-yl]propanoic acid.
What is the SMILES notation for 3-[3-(2,4-dihydroxy-3,3-dimethylbutanoyl)-1-octadec-9-enoyl-4-piperidin-1-ylpyrrol-2-yl]propanoic acid?
The canonical SMILES for 3-[3-(2,4-dihydroxy-3,3-dimethylbutanoyl)-1-octadec-9-enoyl-4-piperidin-1-ylpyrrol-2-yl]propanoic acid is CCCCCCCCC=CCCCCCCCC(=O)n1cc(N2CCCCC2)c(C(=O)C(O)C(C)(C)CO)c1CCC(=O)O.
What is the InChIKey of 3-[3-(2,4-dihydroxy-3,3-dimethylbutanoyl)-1-octadec-9-enoyl-4-piperidin-1-ylpyrrol-2-yl]propanoic acid?
The InChIKey is NDUBGPSMXDAPTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H60N2O6/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-22-31(40)38-27-30(37-25-20-18-21-26-37)33(29(38)23-24-32(41)42)34(43)35(44)36(2,3)28-39/h11-12,27,35,39,44H,4-10,13-26,28H2,1-3H3,(H,41,42).
What are the key properties of 3-[3-(2,4-dihydroxy-3,3-dimethylbutanoyl)-1-octadec-9-enoyl-4-piperidin-1-ylpyrrol-2-yl]propanoic acid?
3-[3-(2,4-dihydroxy-3,3-dimethylbutanoyl)-1-octadec-9-enoyl-4-piperidin-1-ylpyrrol-2-yl]propanoic acid has a molecular weight of 616.88 g/mol, XLogP of 7.74, 23 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(2,4-dihydroxy-3,3-dimethylbutanoyl)-1-octadec-9-enoyl-4-piperidin-1-ylpyrrol-2-yl]propanoic acid is sourced from PubChem (CID 57101786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).