[(2R,3S)-2-(hydroxymethyl)-5-methylideneoxolan-3-yl]methyl tetradecanoate

C21H38O4 — CID 59906019

IUPAC[(2R,3S)-2-(hydroxymethyl)-5-methylideneoxolan-3-yl]methyl tetradecanoate
SMILESC=C1C[C@@H](COC(=O)CCCCCCCCCCCCC)[C@H](CO)O1
InChIInChI=1S/C21H38O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-21(23)24-17-19-15-18(2)25-20(19)16-22/h19-20,22H,2-17H2,1H3/t19-,20-/m0/s1
InChIKeyVZNGCHIDYKVZPH-PMACEKPBSA-N
MW354.53 g/mol
LogP5.14
Rot. Bonds15

About [(2R,3S)-2-(hydroxymethyl)-5-methylideneoxolan-3-yl]methyl tetradecanoate

[(2R,3S)-2-(hydroxymethyl)-5-methylideneoxolan-3-yl]methyl tetradecanoate (PubChem CID 59906019) has the molecular formula C21H38O4 and a molecular weight of 354.53 g/mol. Its IUPAC name is [(2R,3S)-2-(hydroxymethyl)-5-methylideneoxolan-3-yl]methyl tetradecanoate.

Molecular Properties

Compound Name[(2R,3S)-2-(hydroxymethyl)-5-methylideneoxolan-3-yl]methyl tetradecanoate
PubChem CID59906019
Molecular FormulaC21H38O4
Molecular Weight354.53 g/mol
Exact Mass354.28
IUPAC Name[(2R,3S)-2-(hydroxymethyl)-5-methylideneoxolan-3-yl]methyl tetradecanoate
SMILESC=C1C[C@@H](COC(=O)CCCCCCCCCCCCC)[C@H](CO)O1
InChIInChI=1S/C21H38O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-21(23)24-17-19-15-18(2)25-20(19)16-22/h19-20,22H,2-17H2,1H3/t19-,20-/m0/s1
InChIKeyVZNGCHIDYKVZPH-PMACEKPBSA-N
XLogP5.14
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.53
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 [(2R,3S)-2-(hydroxymethyl)-5-methylideneoxolan-3-yl]methyl tetradecanoate?
The IUPAC name of [(2R,3S)-2-(hydroxymethyl)-5-methylideneoxolan-3-yl]methyl tetradecanoate (CID 59906019) is [(2R,3S)-2-(hydroxymethyl)-5-methylideneoxolan-3-yl]methyl tetradecanoate.
What is the SMILES notation for [(2R,3S)-2-(hydroxymethyl)-5-methylideneoxolan-3-yl]methyl tetradecanoate?
The canonical SMILES for [(2R,3S)-2-(hydroxymethyl)-5-methylideneoxolan-3-yl]methyl tetradecanoate is C=C1C[C@@H](COC(=O)CCCCCCCCCCCCC)[C@H](CO)O1.
What is the InChIKey of [(2R,3S)-2-(hydroxymethyl)-5-methylideneoxolan-3-yl]methyl tetradecanoate?
The InChIKey is VZNGCHIDYKVZPH-PMACEKPBSA-N. The full InChI is InChI=1S/C21H38O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-21(23)24-17-19-15-18(2)25-20(19)16-22/h19-20,22H,2-17H2,1H3/t19-,20-/m0/s1.
What are the key properties of [(2R,3S)-2-(hydroxymethyl)-5-methylideneoxolan-3-yl]methyl tetradecanoate?
[(2R,3S)-2-(hydroxymethyl)-5-methylideneoxolan-3-yl]methyl tetradecanoate has a molecular weight of 354.53 g/mol, XLogP of 5.14, 15 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S)-2-(hydroxymethyl)-5-methylideneoxolan-3-yl]methyl tetradecanoate is sourced from PubChem (CID 59906019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).