(2R)-2-[(2R)-2-[(E)-17-methyloctadec-9-en-5,7-diynoyl]oxypropanoyl]oxypropanoic acid

C25H36O6 — CID 46862739

IUPAC(2R)-2-[(2R)-2-[(E)-17-methyloctadec-9-en-5,7-diynoyl]oxypropanoyl]oxypropanoic acid
SMILESCC(C)CCCCCC/C=C/C#CC#CCCCC(=O)O[C@H](C)C(=O)O[C@H](C)C(=O)O
InChIInChI=1S/C25H36O6/c1-20(2)18-16-14-12-10-8-6-5-7-9-11-13-15-17-19-23(26)30-22(4)25(29)31-21(3)24(27)28/h5-6,20-22H,8,10,12,14-19H2,1-4H3,(H,27,28)/b6-5+/t21-,22-/m1/s1
InChIKeyUMQXRBQJUMJBKP-QDWIBDRMSA-N
MW432.56 g/mol
LogP4.66
Rot. Bonds14

About (2R)-2-[(2R)-2-[(E)-17-methyloctadec-9-en-5,7-diynoyl]oxypropanoyl]oxypropanoic acid

(2R)-2-[(2R)-2-[(E)-17-methyloctadec-9-en-5,7-diynoyl]oxypropanoyl]oxypropanoic acid (PubChem CID 46862739) has the molecular formula C25H36O6 and a molecular weight of 432.56 g/mol. Its IUPAC name is (2R)-2-[(2R)-2-[(E)-17-methyloctadec-9-en-5,7-diynoyl]oxypropanoyl]oxypropanoic acid.

Molecular Properties

Compound Name(2R)-2-[(2R)-2-[(E)-17-methyloctadec-9-en-5,7-diynoyl]oxypropanoyl]oxypropanoic acid
PubChem CID46862739
Molecular FormulaC25H36O6
Molecular Weight432.56 g/mol
Exact Mass432.25
IUPAC Name(2R)-2-[(2R)-2-[(E)-17-methyloctadec-9-en-5,7-diynoyl]oxypropanoyl]oxypropanoic acid
SMILESCC(C)CCCCCC/C=C/C#CC#CCCCC(=O)O[C@H](C)C(=O)O[C@H](C)C(=O)O
InChIInChI=1S/C25H36O6/c1-20(2)18-16-14-12-10-8-6-5-7-9-11-13-15-17-19-23(26)30-22(4)25(29)31-21(3)24(27)28/h5-6,20-22H,8,10,12,14-19H2,1-4H3,(H,27,28)/b6-5+/t21-,22-/m1/s1
InChIKeyUMQXRBQJUMJBKP-QDWIBDRMSA-N
XLogP4.66
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.56
LogP ≤ 54.66
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)-17-methyloctadec-9-en-5,7-diynoyl]oxypropanoyl]oxypropanoic acid?
The IUPAC name of (2R)-2-[(2R)-2-[(E)-17-methyloctadec-9-en-5,7-diynoyl]oxypropanoyl]oxypropanoic acid (CID 46862739) is (2R)-2-[(2R)-2-[(E)-17-methyloctadec-9-en-5,7-diynoyl]oxypropanoyl]oxypropanoic acid.
What is the SMILES notation for (2R)-2-[(2R)-2-[(E)-17-methyloctadec-9-en-5,7-diynoyl]oxypropanoyl]oxypropanoic acid?
The canonical SMILES for (2R)-2-[(2R)-2-[(E)-17-methyloctadec-9-en-5,7-diynoyl]oxypropanoyl]oxypropanoic acid is CC(C)CCCCCC/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)-17-methyloctadec-9-en-5,7-diynoyl]oxypropanoyl]oxypropanoic acid?
The InChIKey is UMQXRBQJUMJBKP-QDWIBDRMSA-N. The full InChI is InChI=1S/C25H36O6/c1-20(2)18-16-14-12-10-8-6-5-7-9-11-13-15-17-19-23(26)30-22(4)25(29)31-21(3)24(27)28/h5-6,20-22H,8,10,12,14-19H2,1-4H3,(H,27,28)/b6-5+/t21-,22-/m1/s1.
What are the key properties of (2R)-2-[(2R)-2-[(E)-17-methyloctadec-9-en-5,7-diynoyl]oxypropanoyl]oxypropanoic acid?
(2R)-2-[(2R)-2-[(E)-17-methyloctadec-9-en-5,7-diynoyl]oxypropanoyl]oxypropanoic acid has a molecular weight of 432.56 g/mol, XLogP of 4.66, 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)-17-methyloctadec-9-en-5,7-diynoyl]oxypropanoyl]oxypropanoic acid is sourced from PubChem (CID 46862739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).