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

C21H30O4 — CID 46862735

IUPAC(2S)-2-[(E)-octadec-9-en-5,7-diynoyl]oxypropanoic acid
SMILESCCCCCCCC/C=C/C#CC#CCCCC(=O)O[C@@H](C)C(=O)O
InChIInChI=1S/C21H30O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20(22)25-19(2)21(23)24/h10-11,19H,3-9,16-18H2,1-2H3,(H,23,24)/b11-10+/t19-/m0/s1
InChIKeyVTFYUTDOCZDRSM-VYENPZKTSA-N
MW346.47 g/mol
LogP4.49
Rot. Bonds12

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

(2S)-2-[(E)-octadec-9-en-5,7-diynoyl]oxypropanoic acid (PubChem CID 46862735) has the molecular formula C21H30O4 and a molecular weight of 346.47 g/mol. Its IUPAC name is (2S)-2-[(E)-octadec-9-en-5,7-diynoyl]oxypropanoic acid.

Molecular Properties

Compound Name(2S)-2-[(E)-octadec-9-en-5,7-diynoyl]oxypropanoic acid
PubChem CID46862735
Molecular FormulaC21H30O4
Molecular Weight346.47 g/mol
Exact Mass346.21
IUPAC Name(2S)-2-[(E)-octadec-9-en-5,7-diynoyl]oxypropanoic acid
SMILESCCCCCCCC/C=C/C#CC#CCCCC(=O)O[C@@H](C)C(=O)O
InChIInChI=1S/C21H30O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20(22)25-19(2)21(23)24/h10-11,19H,3-9,16-18H2,1-2H3,(H,23,24)/b11-10+/t19-/m0/s1
InChIKeyVTFYUTDOCZDRSM-VYENPZKTSA-N
XLogP4.49
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.47
LogP ≤ 54.49
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)-octadec-9-en-5,7-diynoyl]oxypropanoic acid?
The IUPAC name of (2S)-2-[(E)-octadec-9-en-5,7-diynoyl]oxypropanoic acid (CID 46862735) is (2S)-2-[(E)-octadec-9-en-5,7-diynoyl]oxypropanoic acid.
What is the SMILES notation for (2S)-2-[(E)-octadec-9-en-5,7-diynoyl]oxypropanoic acid?
The canonical SMILES for (2S)-2-[(E)-octadec-9-en-5,7-diynoyl]oxypropanoic acid is CCCCCCCC/C=C/C#CC#CCCCC(=O)O[C@@H](C)C(=O)O.
What is the InChIKey of (2S)-2-[(E)-octadec-9-en-5,7-diynoyl]oxypropanoic acid?
The InChIKey is VTFYUTDOCZDRSM-VYENPZKTSA-N. The full InChI is InChI=1S/C21H30O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20(22)25-19(2)21(23)24/h10-11,19H,3-9,16-18H2,1-2H3,(H,23,24)/b11-10+/t19-/m0/s1.
What are the key properties of (2S)-2-[(E)-octadec-9-en-5,7-diynoyl]oxypropanoic acid?
(2S)-2-[(E)-octadec-9-en-5,7-diynoyl]oxypropanoic acid has a molecular weight of 346.47 g/mol, XLogP of 4.49, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(E)-octadec-9-en-5,7-diynoyl]oxypropanoic acid is sourced from PubChem (CID 46862735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).