(2R)-2-[(2R)-2-[(E)-octadec-9-en-5,7-diynoyl]oxypropanoyl]oxypropanoic acid

C24H34O6 — CID 46862736

IUPAC(2R)-2-[(2R)-2-[(E)-octadec-9-en-5,7-diynoyl]oxypropanoyl]oxypropanoic acid
SMILESCCCCCCCC/C=C/C#CC#CCCCC(=O)O[C@H](C)C(=O)O[C@H](C)C(=O)O
InChIInChI=1S/C24H34O6/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22(25)29-21(3)24(28)30-20(2)23(26)27/h11-12,20-21H,4-10,17-19H2,1-3H3,(H,26,27)/b12-11+/t20-,21-/m1/s1
InChIKeyGHIXQBCGXRQMDR-LKWCPCFXSA-N
MW418.53 g/mol
LogP4.42
Rot. Bonds14

About (2R)-2-[(2R)-2-[(E)-octadec-9-en-5,7-diynoyl]oxypropanoyl]oxypropanoic acid

(2R)-2-[(2R)-2-[(E)-octadec-9-en-5,7-diynoyl]oxypropanoyl]oxypropanoic acid (PubChem CID 46862736) has the molecular formula C24H34O6 and a molecular weight of 418.53 g/mol. Its IUPAC name is (2R)-2-[(2R)-2-[(E)-octadec-9-en-5,7-diynoyl]oxypropanoyl]oxypropanoic acid.

Molecular Properties

Compound Name(2R)-2-[(2R)-2-[(E)-octadec-9-en-5,7-diynoyl]oxypropanoyl]oxypropanoic acid
PubChem CID46862736
Molecular FormulaC24H34O6
Molecular Weight418.53 g/mol
Exact Mass418.24
IUPAC Name(2R)-2-[(2R)-2-[(E)-octadec-9-en-5,7-diynoyl]oxypropanoyl]oxypropanoic acid
SMILESCCCCCCCC/C=C/C#CC#CCCCC(=O)O[C@H](C)C(=O)O[C@H](C)C(=O)O
InChIInChI=1S/C24H34O6/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22(25)29-21(3)24(28)30-20(2)23(26)27/h11-12,20-21H,4-10,17-19H2,1-3H3,(H,26,27)/b12-11+/t20-,21-/m1/s1
InChIKeyGHIXQBCGXRQMDR-LKWCPCFXSA-N
XLogP4.42
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.53
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(2R)-2-[(E)-octadec-9-en-5,7-diynoyl]oxypropanoyl]oxypropanoic acid?
The IUPAC name of (2R)-2-[(2R)-2-[(E)-octadec-9-en-5,7-diynoyl]oxypropanoyl]oxypropanoic acid (CID 46862736) is (2R)-2-[(2R)-2-[(E)-octadec-9-en-5,7-diynoyl]oxypropanoyl]oxypropanoic acid.
What is the SMILES notation for (2R)-2-[(2R)-2-[(E)-octadec-9-en-5,7-diynoyl]oxypropanoyl]oxypropanoic acid?
The canonical SMILES for (2R)-2-[(2R)-2-[(E)-octadec-9-en-5,7-diynoyl]oxypropanoyl]oxypropanoic acid is CCCCCCCC/C=C/C#CC#CCCCC(=O)O[C@H](C)C(=O)O[C@H](C)C(=O)O.
What is the InChIKey of (2R)-2-[(2R)-2-[(E)-octadec-9-en-5,7-diynoyl]oxypropanoyl]oxypropanoic acid?
The InChIKey is GHIXQBCGXRQMDR-LKWCPCFXSA-N. The full InChI is InChI=1S/C24H34O6/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22(25)29-21(3)24(28)30-20(2)23(26)27/h11-12,20-21H,4-10,17-19H2,1-3H3,(H,26,27)/b12-11+/t20-,21-/m1/s1.
What are the key properties of (2R)-2-[(2R)-2-[(E)-octadec-9-en-5,7-diynoyl]oxypropanoyl]oxypropanoic acid?
(2R)-2-[(2R)-2-[(E)-octadec-9-en-5,7-diynoyl]oxypropanoyl]oxypropanoic acid has a molecular weight of 418.53 g/mol, XLogP of 4.42, 14 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(2R)-2-[(E)-octadec-9-en-5,7-diynoyl]oxypropanoyl]oxypropanoic acid is sourced from PubChem (CID 46862736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).