tetradecyl 3-[(2S)-2-(hydroxymethyl)-5-oxooxolan-2-yl]propanoate

C22H40O5 — CID 10691450

IUPACtetradecyl 3-[(2S)-2-(hydroxymethyl)-5-oxooxolan-2-yl]propanoate
SMILESCCCCCCCCCCCCCCOC(=O)CC[C@]1(CO)CCC(=O)O1
InChIInChI=1S/C22H40O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-18-26-20(24)14-16-22(19-23)17-15-21(25)27-22/h23H,2-19H2,1H3/t22-/m1/s1
InChIKeyWCSWZKUJOUFGOQ-JOCHJYFZSA-N
MW384.56 g/mol
LogP5.08
Rot. Bonds17

About tetradecyl 3-[(2S)-2-(hydroxymethyl)-5-oxooxolan-2-yl]propanoate

tetradecyl 3-[(2S)-2-(hydroxymethyl)-5-oxooxolan-2-yl]propanoate (PubChem CID 10691450) has the molecular formula C22H40O5 and a molecular weight of 384.56 g/mol. Its IUPAC name is tetradecyl 3-[(2S)-2-(hydroxymethyl)-5-oxooxolan-2-yl]propanoate.

Molecular Properties

Compound Nametetradecyl 3-[(2S)-2-(hydroxymethyl)-5-oxooxolan-2-yl]propanoate
PubChem CID10691450
Molecular FormulaC22H40O5
Molecular Weight384.56 g/mol
Exact Mass384.29
IUPAC Nametetradecyl 3-[(2S)-2-(hydroxymethyl)-5-oxooxolan-2-yl]propanoate
SMILESCCCCCCCCCCCCCCOC(=O)CC[C@]1(CO)CCC(=O)O1
InChIInChI=1S/C22H40O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-18-26-20(24)14-16-22(19-23)17-15-21(25)27-22/h23H,2-19H2,1H3/t22-/m1/s1
InChIKeyWCSWZKUJOUFGOQ-JOCHJYFZSA-N
XLogP5.08
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds17
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.56
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tetradecyl 3-[(2S)-2-(hydroxymethyl)-5-oxooxolan-2-yl]propanoate?
The IUPAC name of tetradecyl 3-[(2S)-2-(hydroxymethyl)-5-oxooxolan-2-yl]propanoate (CID 10691450) is tetradecyl 3-[(2S)-2-(hydroxymethyl)-5-oxooxolan-2-yl]propanoate.
What is the SMILES notation for tetradecyl 3-[(2S)-2-(hydroxymethyl)-5-oxooxolan-2-yl]propanoate?
The canonical SMILES for tetradecyl 3-[(2S)-2-(hydroxymethyl)-5-oxooxolan-2-yl]propanoate is CCCCCCCCCCCCCCOC(=O)CC[C@]1(CO)CCC(=O)O1.
What is the InChIKey of tetradecyl 3-[(2S)-2-(hydroxymethyl)-5-oxooxolan-2-yl]propanoate?
The InChIKey is WCSWZKUJOUFGOQ-JOCHJYFZSA-N. The full InChI is InChI=1S/C22H40O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-18-26-20(24)14-16-22(19-23)17-15-21(25)27-22/h23H,2-19H2,1H3/t22-/m1/s1.
What are the key properties of tetradecyl 3-[(2S)-2-(hydroxymethyl)-5-oxooxolan-2-yl]propanoate?
tetradecyl 3-[(2S)-2-(hydroxymethyl)-5-oxooxolan-2-yl]propanoate has a molecular weight of 384.56 g/mol, XLogP of 5.08, 17 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tetradecyl 3-[(2S)-2-(hydroxymethyl)-5-oxooxolan-2-yl]propanoate is sourced from PubChem (CID 10691450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).