(2,5-dihydroxypyrrol-1-yl) tetracos-15-enoate

C28H49NO4 — CID 91123132

IUPAC(2,5-dihydroxypyrrol-1-yl) tetracos-15-enoate
SMILESCCCCCCCCC=CCCCCCCCCCCCCCC(=O)On1c(O)ccc1O
InChIInChI=1S/C28H49NO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-28(32)33-29-26(30)24-25-27(29)31/h9-10,24-25,30-31H,2-8,11-23H2,1H3
InChIKeyLQFDUKVFPWLBKA-UHFFFAOYSA-N
MW463.70 g/mol
LogP8.23
Rot. Bonds22

About (2,5-dihydroxypyrrol-1-yl) tetracos-15-enoate

(2,5-dihydroxypyrrol-1-yl) tetracos-15-enoate (PubChem CID 91123132) has the molecular formula C28H49NO4 and a molecular weight of 463.70 g/mol. Its IUPAC name is (2,5-dihydroxypyrrol-1-yl) tetracos-15-enoate.

Molecular Properties

Compound Name(2,5-dihydroxypyrrol-1-yl) tetracos-15-enoate
PubChem CID91123132
Molecular FormulaC28H49NO4
Molecular Weight463.70 g/mol
Exact Mass463.37
IUPAC Name(2,5-dihydroxypyrrol-1-yl) tetracos-15-enoate
SMILESCCCCCCCCC=CCCCCCCCCCCCCCC(=O)On1c(O)ccc1O
InChIInChI=1S/C28H49NO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-28(32)33-29-26(30)24-25-27(29)31/h9-10,24-25,30-31H,2-8,11-23H2,1H3
InChIKeyLQFDUKVFPWLBKA-UHFFFAOYSA-N
XLogP8.23
TPSA71.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds22
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.70
LogP ≤ 58.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

bis(2,5-dihydroxypyrrol-1-yl) docosanedioate
CID 90829981
2,5-dihydroxy-1-octadec-9-enoyloxypyrrole-3-sulfonic acid
CID 54007026
(2,5-dihydroxypyrrol-1-yl) 11-sulfanylundecanoate
CID 91565220
(2,5-dihydroxypyrrol-1-yl) 6-[[2,2-bis(octadeca-9,12-dienyl)-1,3-dioxolan-4-yl]methyl-methylamino]hexanoate
CID 123388783
disodium;hydride;[(Z)-octadec-9-enoyl] (Z)-octadec-9-enoate
CID 173022555
dilithium;hydride;[(Z)-octadec-9-enoyl] (Z)-octadec-9-enoate
CID 174850979
sodium;hydride;octadec-9-enoyl octadec-9-enoate
CID 173290321
hexadecanoyl octadec-9-enoate
CID 54275429
[(Z)-octadec-9-enoyl] pentacosanoate
CID 170168004
[(Z)-hexadec-9-enoyl] hexadec-9-enoate
CID 173136221
(2,5-dioxopyrrolidin-1-yl) (Z)-docos-13-enoate
CID 6443861
(2,6-dihydroxyphenyl) (Z)-octadec-9-enoate
CID 70294873

Frequently Asked Questions

What is the IUPAC name of (2,5-dihydroxypyrrol-1-yl) tetracos-15-enoate?
The IUPAC name of (2,5-dihydroxypyrrol-1-yl) tetracos-15-enoate (CID 91123132) is (2,5-dihydroxypyrrol-1-yl) tetracos-15-enoate.
What is the SMILES notation for (2,5-dihydroxypyrrol-1-yl) tetracos-15-enoate?
The canonical SMILES for (2,5-dihydroxypyrrol-1-yl) tetracos-15-enoate is CCCCCCCCC=CCCCCCCCCCCCCCC(=O)On1c(O)ccc1O.
What is the InChIKey of (2,5-dihydroxypyrrol-1-yl) tetracos-15-enoate?
The InChIKey is LQFDUKVFPWLBKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H49NO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-28(32)33-29-26(30)24-25-27(29)31/h9-10,24-25,30-31H,2-8,11-23H2,1H3.
What are the key properties of (2,5-dihydroxypyrrol-1-yl) tetracos-15-enoate?
(2,5-dihydroxypyrrol-1-yl) tetracos-15-enoate has a molecular weight of 463.70 g/mol, XLogP of 8.23, 22 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dihydroxypyrrol-1-yl) tetracos-15-enoate is sourced from PubChem (CID 91123132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).