5-[11-(2-acetyloxy-3-hydroxypropoxy)-11-oxoundec-2-enyl]-6-pentyldecanedioic acid

C31H54O9 — CID 91168141

IUPAC5-[11-(2-acetyloxy-3-hydroxypropoxy)-11-oxoundec-2-enyl]-6-pentyldecanedioic acid
SMILESCCCCCC(CCCC(=O)O)C(CC=CCCCCCCCC(=O)OCC(CO)OC(C)=O)CCCC(=O)O
InChIInChI=1S/C31H54O9/c1-3-4-11-16-26(18-14-20-29(34)35)27(19-15-21-30(36)37)17-12-9-7-5-6-8-10-13-22-31(38)39-24-28(23-32)40-25(2)33/h9,12,26-28,32H,3-8,10-11,13-24H2,1-2H3,(H,34,35)(H,36,37)
InChIKeyWLHKANXJUBAQQM-UHFFFAOYSA-N
MW570.76 g/mol
LogP6.45
Rot. Bonds27

About 5-[11-(2-acetyloxy-3-hydroxypropoxy)-11-oxoundec-2-enyl]-6-pentyldecanedioic acid

5-[11-(2-acetyloxy-3-hydroxypropoxy)-11-oxoundec-2-enyl]-6-pentyldecanedioic acid (PubChem CID 91168141) has the molecular formula C31H54O9 and a molecular weight of 570.76 g/mol. Its IUPAC name is 5-[11-(2-acetyloxy-3-hydroxypropoxy)-11-oxoundec-2-enyl]-6-pentyldecanedioic acid.

Molecular Properties

Compound Name5-[11-(2-acetyloxy-3-hydroxypropoxy)-11-oxoundec-2-enyl]-6-pentyldecanedioic acid
PubChem CID91168141
Molecular FormulaC31H54O9
Molecular Weight570.76 g/mol
Exact Mass570.38
IUPAC Name5-[11-(2-acetyloxy-3-hydroxypropoxy)-11-oxoundec-2-enyl]-6-pentyldecanedioic acid
SMILESCCCCCC(CCCC(=O)O)C(CC=CCCCCCCCC(=O)OCC(CO)OC(C)=O)CCCC(=O)O
InChIInChI=1S/C31H54O9/c1-3-4-11-16-26(18-14-20-29(34)35)27(19-15-21-30(36)37)17-12-9-7-5-6-8-10-13-22-31(38)39-24-28(23-32)40-25(2)33/h9,12,26-28,32H,3-8,10-11,13-24H2,1-2H3,(H,34,35)(H,36,37)
InChIKeyWLHKANXJUBAQQM-UHFFFAOYSA-N
XLogP6.45
TPSA147.43 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds27
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.76
LogP ≤ 56.45
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 5-[11-(2-acetyloxy-3-hydroxypropoxy)-11-oxoundec-2-enyl]-6-pentyldecanedioic acid?
The IUPAC name of 5-[11-(2-acetyloxy-3-hydroxypropoxy)-11-oxoundec-2-enyl]-6-pentyldecanedioic acid (CID 91168141) is 5-[11-(2-acetyloxy-3-hydroxypropoxy)-11-oxoundec-2-enyl]-6-pentyldecanedioic acid.
What is the SMILES notation for 5-[11-(2-acetyloxy-3-hydroxypropoxy)-11-oxoundec-2-enyl]-6-pentyldecanedioic acid?
The canonical SMILES for 5-[11-(2-acetyloxy-3-hydroxypropoxy)-11-oxoundec-2-enyl]-6-pentyldecanedioic acid is CCCCCC(CCCC(=O)O)C(CC=CCCCCCCCC(=O)OCC(CO)OC(C)=O)CCCC(=O)O.
What is the InChIKey of 5-[11-(2-acetyloxy-3-hydroxypropoxy)-11-oxoundec-2-enyl]-6-pentyldecanedioic acid?
The InChIKey is WLHKANXJUBAQQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H54O9/c1-3-4-11-16-26(18-14-20-29(34)35)27(19-15-21-30(36)37)17-12-9-7-5-6-8-10-13-22-31(38)39-24-28(23-32)40-25(2)33/h9,12,26-28,32H,3-8,10-11,13-24H2,1-2H3,(H,34,35)(H,36,37).
What are the key properties of 5-[11-(2-acetyloxy-3-hydroxypropoxy)-11-oxoundec-2-enyl]-6-pentyldecanedioic acid?
5-[11-(2-acetyloxy-3-hydroxypropoxy)-11-oxoundec-2-enyl]-6-pentyldecanedioic acid has a molecular weight of 570.76 g/mol, XLogP of 6.45, 27 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[11-(2-acetyloxy-3-hydroxypropoxy)-11-oxoundec-2-enyl]-6-pentyldecanedioic acid is sourced from PubChem (CID 91168141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).