1-O-[2,3-di(hexadecanoyloxy)propyl] 4-O-(2,5-dihydroxypyrrol-1-yl) butanedioate

C43H75NO10 — CID 54428491

IUPAC1-O-[2,3-di(hexadecanoyloxy)propyl] 4-O-(2,5-dihydroxypyrrol-1-yl) butanedioate
SMILESCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCC(=O)On1c(O)ccc1O)OC(=O)CCCCCCCCCCCCCCC
InChIInChI=1S/C43H75NO10/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-40(47)51-35-37(36-52-41(48)33-34-43(50)54-44-38(45)31-32-39(44)46)53-42(49)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h31-32,37,45-46H,3-30,33-36H2,1-2H3
InChIKeyWFVHMITUJSJYKC-UHFFFAOYSA-N
MW766.07 g/mol
LogP10.60
Rot. Bonds37

About 1-O-[2,3-di(hexadecanoyloxy)propyl] 4-O-(2,5-dihydroxypyrrol-1-yl) butanedioate

1-O-[2,3-di(hexadecanoyloxy)propyl] 4-O-(2,5-dihydroxypyrrol-1-yl) butanedioate (PubChem CID 54428491) has the molecular formula C43H75NO10 and a molecular weight of 766.07 g/mol. Its IUPAC name is 1-O-[2,3-di(hexadecanoyloxy)propyl] 4-O-(2,5-dihydroxypyrrol-1-yl) butanedioate.

Molecular Properties

Compound Name1-O-[2,3-di(hexadecanoyloxy)propyl] 4-O-(2,5-dihydroxypyrrol-1-yl) butanedioate
PubChem CID54428491
Molecular FormulaC43H75NO10
Molecular Weight766.07 g/mol
Exact Mass765.54
IUPAC Name1-O-[2,3-di(hexadecanoyloxy)propyl] 4-O-(2,5-dihydroxypyrrol-1-yl) butanedioate
SMILESCCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCC(=O)On1c(O)ccc1O)OC(=O)CCCCCCCCCCCCCCC
InChIInChI=1S/C43H75NO10/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-40(47)51-35-37(36-52-41(48)33-34-43(50)54-44-38(45)31-32-39(44)46)53-42(49)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h31-32,37,45-46H,3-30,33-36H2,1-2H3
InChIKeyWFVHMITUJSJYKC-UHFFFAOYSA-N
XLogP10.60
TPSA150.59 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds37
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500766.07
LogP ≤ 510.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

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CID 54365501
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CID 91535276
CID 91535276
CID 123756625
CID 123756625
CID 123941449
CID 123941449
CID 53652462
CID 53652462
CID 53684211
CID 53684211
CID 53700173
CID 53700173
CID 53722683
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CID 53886180
CID 53886180

Frequently Asked Questions

What is the IUPAC name of 1-O-[2,3-di(hexadecanoyloxy)propyl] 4-O-(2,5-dihydroxypyrrol-1-yl) butanedioate?
The IUPAC name of 1-O-[2,3-di(hexadecanoyloxy)propyl] 4-O-(2,5-dihydroxypyrrol-1-yl) butanedioate (CID 54428491) is 1-O-[2,3-di(hexadecanoyloxy)propyl] 4-O-(2,5-dihydroxypyrrol-1-yl) butanedioate.
What is the SMILES notation for 1-O-[2,3-di(hexadecanoyloxy)propyl] 4-O-(2,5-dihydroxypyrrol-1-yl) butanedioate?
The canonical SMILES for 1-O-[2,3-di(hexadecanoyloxy)propyl] 4-O-(2,5-dihydroxypyrrol-1-yl) butanedioate is CCCCCCCCCCCCCCCC(=O)OCC(COC(=O)CCC(=O)On1c(O)ccc1O)OC(=O)CCCCCCCCCCCCCCC.
What is the InChIKey of 1-O-[2,3-di(hexadecanoyloxy)propyl] 4-O-(2,5-dihydroxypyrrol-1-yl) butanedioate?
The InChIKey is WFVHMITUJSJYKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H75NO10/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-40(47)51-35-37(36-52-41(48)33-34-43(50)54-44-38(45)31-32-39(44)46)53-42(49)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h31-32,37,45-46H,3-30,33-36H2,1-2H3.
What are the key properties of 1-O-[2,3-di(hexadecanoyloxy)propyl] 4-O-(2,5-dihydroxypyrrol-1-yl) butanedioate?
1-O-[2,3-di(hexadecanoyloxy)propyl] 4-O-(2,5-dihydroxypyrrol-1-yl) butanedioate has a molecular weight of 766.07 g/mol, XLogP of 10.60, 37 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-[2,3-di(hexadecanoyloxy)propyl] 4-O-(2,5-dihydroxypyrrol-1-yl) butanedioate is sourced from PubChem (CID 54428491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).