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

C22H32O4 — CID 46862738

IUPAC(2S)-2-[(E)-17-methyloctadec-9-en-5,7-diynoyl]oxypropanoic acid
SMILESCC(C)CCCCCC/C=C/C#CC#CCCCC(=O)O[C@@H](C)C(=O)O
InChIInChI=1S/C22H32O4/c1-19(2)17-15-13-11-9-7-5-4-6-8-10-12-14-16-18-21(23)26-20(3)22(24)25/h4-5,19-20H,7,9,11,13-18H2,1-3H3,(H,24,25)/b5-4+/t20-/m0/s1
InChIKeyDSADWXLBBLJYHL-SGSXCFNPSA-N
MW360.49 g/mol
LogP4.73
Rot. Bonds12

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

(2S)-2-[(E)-17-methyloctadec-9-en-5,7-diynoyl]oxypropanoic acid (PubChem CID 46862738) has the molecular formula C22H32O4 and a molecular weight of 360.49 g/mol. Its IUPAC name is (2S)-2-[(E)-17-methyloctadec-9-en-5,7-diynoyl]oxypropanoic acid.

Molecular Properties

Compound Name(2S)-2-[(E)-17-methyloctadec-9-en-5,7-diynoyl]oxypropanoic acid
PubChem CID46862738
Molecular FormulaC22H32O4
Molecular Weight360.49 g/mol
Exact Mass360.23
IUPAC Name(2S)-2-[(E)-17-methyloctadec-9-en-5,7-diynoyl]oxypropanoic acid
SMILESCC(C)CCCCCC/C=C/C#CC#CCCCC(=O)O[C@@H](C)C(=O)O
InChIInChI=1S/C22H32O4/c1-19(2)17-15-13-11-9-7-5-4-6-8-10-12-14-16-18-21(23)26-20(3)22(24)25/h4-5,19-20H,7,9,11,13-18H2,1-3H3,(H,24,25)/b5-4+/t20-/m0/s1
InChIKeyDSADWXLBBLJYHL-SGSXCFNPSA-N
XLogP4.73
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.49
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 (2S)-2-[(E)-17-methyloctadec-9-en-5,7-diynoyl]oxypropanoic acid?
The IUPAC name of (2S)-2-[(E)-17-methyloctadec-9-en-5,7-diynoyl]oxypropanoic acid (CID 46862738) is (2S)-2-[(E)-17-methyloctadec-9-en-5,7-diynoyl]oxypropanoic acid.
What is the SMILES notation for (2S)-2-[(E)-17-methyloctadec-9-en-5,7-diynoyl]oxypropanoic acid?
The canonical SMILES for (2S)-2-[(E)-17-methyloctadec-9-en-5,7-diynoyl]oxypropanoic acid is CC(C)CCCCCC/C=C/C#CC#CCCCC(=O)O[C@@H](C)C(=O)O.
What is the InChIKey of (2S)-2-[(E)-17-methyloctadec-9-en-5,7-diynoyl]oxypropanoic acid?
The InChIKey is DSADWXLBBLJYHL-SGSXCFNPSA-N. The full InChI is InChI=1S/C22H32O4/c1-19(2)17-15-13-11-9-7-5-4-6-8-10-12-14-16-18-21(23)26-20(3)22(24)25/h4-5,19-20H,7,9,11,13-18H2,1-3H3,(H,24,25)/b5-4+/t20-/m0/s1.
What are the key properties of (2S)-2-[(E)-17-methyloctadec-9-en-5,7-diynoyl]oxypropanoic acid?
(2S)-2-[(E)-17-methyloctadec-9-en-5,7-diynoyl]oxypropanoic acid has a molecular weight of 360.49 g/mol, XLogP of 4.73, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(E)-17-methyloctadec-9-en-5,7-diynoyl]oxypropanoic acid is sourced from PubChem (CID 46862738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).