[(3S)-3-(hydroxymethyl)-5-oxooxolan-3-yl]methyl tetradecanoate

C20H36O5 — CID 129364425

IUPAC[(3S)-3-(hydroxymethyl)-5-oxooxolan-3-yl]methyl tetradecanoate
SMILESCCCCCCCCCCCCCC(=O)OC[C@@]1(CO)COC(=O)C1
InChIInChI=1S/C20H36O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-18(22)24-16-20(15-21)14-19(23)25-17-20/h21H,2-17H2,1H3/t20-/m1/s1
InChIKeyPJKNPLLWULZSPV-HXUWFJFHSA-N
MW356.50 g/mol
LogP4.16
Rot. Bonds15

About [(3S)-3-(hydroxymethyl)-5-oxooxolan-3-yl]methyl tetradecanoate

[(3S)-3-(hydroxymethyl)-5-oxooxolan-3-yl]methyl tetradecanoate (PubChem CID 129364425) has the molecular formula C20H36O5 and a molecular weight of 356.50 g/mol. Its IUPAC name is [(3S)-3-(hydroxymethyl)-5-oxooxolan-3-yl]methyl tetradecanoate.

Molecular Properties

Compound Name[(3S)-3-(hydroxymethyl)-5-oxooxolan-3-yl]methyl tetradecanoate
PubChem CID129364425
Molecular FormulaC20H36O5
Molecular Weight356.50 g/mol
Exact Mass356.26
IUPAC Name[(3S)-3-(hydroxymethyl)-5-oxooxolan-3-yl]methyl tetradecanoate
SMILESCCCCCCCCCCCCCC(=O)OC[C@@]1(CO)COC(=O)C1
InChIInChI=1S/C20H36O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-18(22)24-16-20(15-21)14-19(23)25-17-20/h21H,2-17H2,1H3/t20-/m1/s1
InChIKeyPJKNPLLWULZSPV-HXUWFJFHSA-N
XLogP4.16
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.50
LogP ≤ 54.16
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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Related Compounds

3-(hydroxymethyl)-6,9-dioxo-3-(pentadecanoyloxymethyl)-1,5-dioxonane-7-sulfonic acid
CID 101326533
3-(docosanoyloxymethyl)-3-(hydroxymethyl)-6,9-dioxo-1,5-dioxonane-7-sulfonic acid
CID 101326540
4,4-di(nonyl)oxolan-2-one
CID 139783002
[4-(dodecanoyloxymethyl)-2-methyl-5H-1,3-oxazol-4-yl]methyl dodecanoate
CID 71248635
[4-(docosanoyloxymethyl)-2-henicosyl-5H-1,3-oxazol-4-yl]methyl docosanoate
CID 53420392
[4-(dodecanoyloxymethyl)-2-undecyl-5H-1,3-oxazol-4-yl]methyl dodecanoate
CID 70936310
[2-heptadec-8-enyl-4-(hydroxymethyl)-5H-1,3-oxazol-4-yl]methyl (Z)-octadec-9-enoate
CID 139594313
[(4R)-4-methyl-2-phenyl-5H-1,3-oxazol-4-yl]methyl dodecanoate
CID 98564890
(5-ethyl-1,3-dioxan-5-yl)methyl pentanoate
CID 130343670
(3-ethyloxetan-3-yl)methyl 6-(2,5-dioxopyrrol-1-yl)hexanoate
CID 23590122
1-O-dodecyl 5-O-[(5-ethyl-1,3-dioxan-5-yl)methyl] pentanedioate
CID 91708141
hydroxymethyl nonanoate
CID 118275970

Frequently Asked Questions

What is the IUPAC name of [(3S)-3-(hydroxymethyl)-5-oxooxolan-3-yl]methyl tetradecanoate?
The IUPAC name of [(3S)-3-(hydroxymethyl)-5-oxooxolan-3-yl]methyl tetradecanoate (CID 129364425) is [(3S)-3-(hydroxymethyl)-5-oxooxolan-3-yl]methyl tetradecanoate.
What is the SMILES notation for [(3S)-3-(hydroxymethyl)-5-oxooxolan-3-yl]methyl tetradecanoate?
The canonical SMILES for [(3S)-3-(hydroxymethyl)-5-oxooxolan-3-yl]methyl tetradecanoate is CCCCCCCCCCCCCC(=O)OC[C@@]1(CO)COC(=O)C1.
What is the InChIKey of [(3S)-3-(hydroxymethyl)-5-oxooxolan-3-yl]methyl tetradecanoate?
The InChIKey is PJKNPLLWULZSPV-HXUWFJFHSA-N. The full InChI is InChI=1S/C20H36O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-18(22)24-16-20(15-21)14-19(23)25-17-20/h21H,2-17H2,1H3/t20-/m1/s1.
What are the key properties of [(3S)-3-(hydroxymethyl)-5-oxooxolan-3-yl]methyl tetradecanoate?
[(3S)-3-(hydroxymethyl)-5-oxooxolan-3-yl]methyl tetradecanoate has a molecular weight of 356.50 g/mol, XLogP of 4.16, 15 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-(hydroxymethyl)-5-oxooxolan-3-yl]methyl tetradecanoate is sourced from PubChem (CID 129364425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).