2-[3-hydroxy-2-[(Z)-octadec-9-enoyl]oxypropoxy]propanoic acid

C24H44O6 — CID 6435858

IUPAC2-[3-hydroxy-2-[(Z)-octadec-9-enoyl]oxypropoxy]propanoic acid
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)OC(CO)COC(C)C(=O)O
InChIInChI=1S/C24H44O6/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23(26)30-22(19-25)20-29-21(2)24(27)28/h10-11,21-22,25H,3-9,12-20H2,1-2H3,(H,27,28)/b11-10-
InChIKeyKOLAFJFESDNVMY-KHPPLWFESA-N
MW428.61 g/mol
LogP5.42
Rot. Bonds21

About 2-[3-hydroxy-2-[(Z)-octadec-9-enoyl]oxypropoxy]propanoic acid

2-[3-hydroxy-2-[(Z)-octadec-9-enoyl]oxypropoxy]propanoic acid (PubChem CID 6435858) has the molecular formula C24H44O6 and a molecular weight of 428.61 g/mol. Its IUPAC name is 2-[3-hydroxy-2-[(Z)-octadec-9-enoyl]oxypropoxy]propanoic acid.

Molecular Properties

Compound Name2-[3-hydroxy-2-[(Z)-octadec-9-enoyl]oxypropoxy]propanoic acid
PubChem CID6435858
Molecular FormulaC24H44O6
Molecular Weight428.61 g/mol
Exact Mass428.31
IUPAC Name2-[3-hydroxy-2-[(Z)-octadec-9-enoyl]oxypropoxy]propanoic acid
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)OC(CO)COC(C)C(=O)O
InChIInChI=1S/C24H44O6/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23(26)30-22(19-25)20-29-21(2)24(27)28/h10-11,21-22,25H,3-9,12-20H2,1-2H3,(H,27,28)/b11-10-
InChIKeyKOLAFJFESDNVMY-KHPPLWFESA-N
XLogP5.42
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds21
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.61
LogP ≤ 55.42
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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Frequently Asked Questions

What is the IUPAC name of 2-[3-hydroxy-2-[(Z)-octadec-9-enoyl]oxypropoxy]propanoic acid?
The IUPAC name of 2-[3-hydroxy-2-[(Z)-octadec-9-enoyl]oxypropoxy]propanoic acid (CID 6435858) is 2-[3-hydroxy-2-[(Z)-octadec-9-enoyl]oxypropoxy]propanoic acid.
What is the SMILES notation for 2-[3-hydroxy-2-[(Z)-octadec-9-enoyl]oxypropoxy]propanoic acid?
The canonical SMILES for 2-[3-hydroxy-2-[(Z)-octadec-9-enoyl]oxypropoxy]propanoic acid is CCCCCCCC/C=C\CCCCCCCC(=O)OC(CO)COC(C)C(=O)O.
What is the InChIKey of 2-[3-hydroxy-2-[(Z)-octadec-9-enoyl]oxypropoxy]propanoic acid?
The InChIKey is KOLAFJFESDNVMY-KHPPLWFESA-N. The full InChI is InChI=1S/C24H44O6/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23(26)30-22(19-25)20-29-21(2)24(27)28/h10-11,21-22,25H,3-9,12-20H2,1-2H3,(H,27,28)/b11-10-.
What are the key properties of 2-[3-hydroxy-2-[(Z)-octadec-9-enoyl]oxypropoxy]propanoic acid?
2-[3-hydroxy-2-[(Z)-octadec-9-enoyl]oxypropoxy]propanoic acid has a molecular weight of 428.61 g/mol, XLogP of 5.42, 21 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-hydroxy-2-[(Z)-octadec-9-enoyl]oxypropoxy]propanoic acid is sourced from PubChem (CID 6435858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).