[(3R)-oxolan-3-yl] (9Z,12Z)-octadeca-9,12-dienoate

C22H38O3 — CID 155456376

IUPAC[(3R)-oxolan-3-yl] (9Z,12Z)-octadeca-9,12-dienoate
SMILESCCCCC/C=C\C/C=C\CCCCCCCC(=O)O[C@@H]1CCOC1
InChIInChI=1S/C22H38O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22(23)25-21-18-19-24-20-21/h6-7,9-10,21H,2-5,8,11-20H2,1H3/b7-6-,10-9-/t21-/m1/s1
InChIKeyZYNSPNRVPCGGEK-DSADLTMXSA-N
MW350.54 g/mol
LogP6.13
Rot. Bonds15

About [(3R)-oxolan-3-yl] (9Z,12Z)-octadeca-9,12-dienoate

[(3R)-oxolan-3-yl] (9Z,12Z)-octadeca-9,12-dienoate (PubChem CID 155456376) has the molecular formula C22H38O3 and a molecular weight of 350.54 g/mol. Its IUPAC name is [(3R)-oxolan-3-yl] (9Z,12Z)-octadeca-9,12-dienoate.

Molecular Properties

Compound Name[(3R)-oxolan-3-yl] (9Z,12Z)-octadeca-9,12-dienoate
PubChem CID155456376
Molecular FormulaC22H38O3
Molecular Weight350.54 g/mol
Exact Mass350.28
IUPAC Name[(3R)-oxolan-3-yl] (9Z,12Z)-octadeca-9,12-dienoate
SMILESCCCCC/C=C\C/C=C\CCCCCCCC(=O)O[C@@H]1CCOC1
InChIInChI=1S/C22H38O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22(23)25-21-18-19-24-20-21/h6-7,9-10,21H,2-5,8,11-20H2,1H3/b7-6-,10-9-/t21-/m1/s1
InChIKeyZYNSPNRVPCGGEK-DSADLTMXSA-N
XLogP6.13
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.54
LogP ≤ 56.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [(3R)-oxolan-3-yl] (9Z,12Z)-octadeca-9,12-dienoate with MolForge

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Related Compounds

(4-hexadecanoyloxycyclohexyl) (Z)-octadec-9-enoate
CID 101255387
[4-[(Z)-octadec-9-enoyl]oxycyclohexyl] (Z)-octadec-9-enoate
CID 101255389
(2-hydroxy-1,3,2-dioxaborinan-5-yl) (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate
CID 53231487
oxolan-3-ylmethyl (Z)-octadec-9-enoate
CID 21160037
[(3R,4S)-4-phosphonooxyoxan-3-yl] (Z)-octadec-9-enoate
CID 102510912
[(3S,4S)-3-phosphonooxyoxan-4-yl] (E)-octadec-9-enoate
CID 11454538
trimethylsilyl (13Z,16Z)-docosa-13,16-dienoate
CID 91696446
[(3S)-1-methylpyrrolidin-3-yl] (9Z,12Z)-octadeca-9,12-dienoate
CID 134350272
[(3S,4R,5R)-3,4,5-trihydroxyoxan-2-yl] (9Z,12Z)-octadeca-9,12-dienoate
CID 141182457
sodium [(3R,4R)-3-[(E)-octadec-9-enoyl]oxyoxan-4-yl] hydrogen phosphate
CID 23670684
[(3R,4S)-4-phosphonoperoxyoxan-3-yl] (Z)-octadec-9-enoate
CID 101347741
octanoyl (9Z,12Z)-octadeca-9,12-dieneperoxoate
CID 141106196

Frequently Asked Questions

What is the IUPAC name of [(3R)-oxolan-3-yl] (9Z,12Z)-octadeca-9,12-dienoate?
The IUPAC name of [(3R)-oxolan-3-yl] (9Z,12Z)-octadeca-9,12-dienoate (CID 155456376) is [(3R)-oxolan-3-yl] (9Z,12Z)-octadeca-9,12-dienoate.
What is the SMILES notation for [(3R)-oxolan-3-yl] (9Z,12Z)-octadeca-9,12-dienoate?
The canonical SMILES for [(3R)-oxolan-3-yl] (9Z,12Z)-octadeca-9,12-dienoate is CCCCC/C=C\C/C=C\CCCCCCCC(=O)O[C@@H]1CCOC1.
What is the InChIKey of [(3R)-oxolan-3-yl] (9Z,12Z)-octadeca-9,12-dienoate?
The InChIKey is ZYNSPNRVPCGGEK-DSADLTMXSA-N. The full InChI is InChI=1S/C22H38O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22(23)25-21-18-19-24-20-21/h6-7,9-10,21H,2-5,8,11-20H2,1H3/b7-6-,10-9-/t21-/m1/s1.
What are the key properties of [(3R)-oxolan-3-yl] (9Z,12Z)-octadeca-9,12-dienoate?
[(3R)-oxolan-3-yl] (9Z,12Z)-octadeca-9,12-dienoate has a molecular weight of 350.54 g/mol, XLogP of 6.13, 15 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-oxolan-3-yl] (9Z,12Z)-octadeca-9,12-dienoate is sourced from PubChem (CID 155456376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).