[(2R)-3-hydroxy-2-[2-(oxan-2-yloxy)ethoxy]propyl] octadec-9-enoate

C28H52O6 — CID 90919301

IUPAC[(2R)-3-hydroxy-2-[2-(oxan-2-yloxy)ethoxy]propyl] octadec-9-enoate
SMILESCCCCCCCCC=CCCCCCCCC(=O)OC[C@@H](CO)OCCOC1CCCCO1
InChIInChI=1S/C28H52O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-27(30)34-25-26(24-29)31-22-23-33-28-20-17-18-21-32-28/h9-10,26,28-29H,2-8,11-25H2,1H3/t26-,28?/m1/s1
InChIKeyIINSDXZAIBFXAT-HSLSYKTRSA-N
MW484.72 g/mol
LogP6.49
Rot. Bonds23

About [(2R)-3-hydroxy-2-[2-(oxan-2-yloxy)ethoxy]propyl] octadec-9-enoate

[(2R)-3-hydroxy-2-[2-(oxan-2-yloxy)ethoxy]propyl] octadec-9-enoate (PubChem CID 90919301) has the molecular formula C28H52O6 and a molecular weight of 484.72 g/mol. Its IUPAC name is [(2R)-3-hydroxy-2-[2-(oxan-2-yloxy)ethoxy]propyl] octadec-9-enoate.

Molecular Properties

Compound Name[(2R)-3-hydroxy-2-[2-(oxan-2-yloxy)ethoxy]propyl] octadec-9-enoate
PubChem CID90919301
Molecular FormulaC28H52O6
Molecular Weight484.72 g/mol
Exact Mass484.38
IUPAC Name[(2R)-3-hydroxy-2-[2-(oxan-2-yloxy)ethoxy]propyl] octadec-9-enoate
SMILESCCCCCCCCC=CCCCCCCCC(=O)OC[C@@H](CO)OCCOC1CCCCO1
InChIInChI=1S/C28H52O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-27(30)34-25-26(24-29)31-22-23-33-28-20-17-18-21-32-28/h9-10,26,28-29H,2-8,11-25H2,1H3/t26-,28?/m1/s1
InChIKeyIINSDXZAIBFXAT-HSLSYKTRSA-N
XLogP6.49
TPSA74.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds23
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.72
LogP ≤ 56.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(3-hydroxy-2-icosa-5,8,11,14-tetraenoxypropyl) octadecanoate
CID 54000437
[(2R)-3-[(Z)-hexadec-9-enoyl]oxy-2-octadecoxypropyl] (Z)-docos-13-enoate
CID 131759868
[(2S)-3-[(Z)-docos-13-enoyl]oxy-2-octadecoxypropyl] tetracosanoate
CID 131758550
[(2S)-2-octadecoxy-3-pentadecanoyloxypropyl] (Z)-hexadec-9-enoate
CID 131754926
[(2S)-3-[(Z)-hexadec-9-enoyl]oxy-2-octadecoxypropyl] hexadecanoate
CID 131755697
(2R)-2-[(E)-dodec-5-enoxy]oxane
CID 125486255
[3-hydroxy-2-(1-hydroxy-3-octadecoxypropan-2-yl)oxypropyl] (Z)-octadec-9-enoate
CID 87961876
[(2S)-2-octadecoxy-3-[(Z)-tetradec-9-enoyl]oxypropyl] hexadecanoate
CID 131755696
2-[(E)-dec-3-enoxy]oxane
CID 15649194
[(2S)-3-[(7Z,10Z,13Z,16Z)-docosa-7,10,13,16-tetraenoyl]oxy-2-octadecoxypropyl] tetracosanoate
CID 131758558
[(2S)-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxy-2-octadecoxypropyl] (8Z,11Z,14Z)-icosa-8,11,14-trienoate
CID 131763485
[(2S)-3-[(11Z,14Z)-icosa-11,14-dienoyl]oxy-2-octadecoxypropyl] docosanoate
CID 131757837

Frequently Asked Questions

What is the IUPAC name of [(2R)-3-hydroxy-2-[2-(oxan-2-yloxy)ethoxy]propyl] octadec-9-enoate?
The IUPAC name of [(2R)-3-hydroxy-2-[2-(oxan-2-yloxy)ethoxy]propyl] octadec-9-enoate (CID 90919301) is [(2R)-3-hydroxy-2-[2-(oxan-2-yloxy)ethoxy]propyl] octadec-9-enoate.
What is the SMILES notation for [(2R)-3-hydroxy-2-[2-(oxan-2-yloxy)ethoxy]propyl] octadec-9-enoate?
The canonical SMILES for [(2R)-3-hydroxy-2-[2-(oxan-2-yloxy)ethoxy]propyl] octadec-9-enoate is CCCCCCCCC=CCCCCCCCC(=O)OC[C@@H](CO)OCCOC1CCCCO1.
What is the InChIKey of [(2R)-3-hydroxy-2-[2-(oxan-2-yloxy)ethoxy]propyl] octadec-9-enoate?
The InChIKey is IINSDXZAIBFXAT-HSLSYKTRSA-N. The full InChI is InChI=1S/C28H52O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-27(30)34-25-26(24-29)31-22-23-33-28-20-17-18-21-32-28/h9-10,26,28-29H,2-8,11-25H2,1H3/t26-,28?/m1/s1.
What are the key properties of [(2R)-3-hydroxy-2-[2-(oxan-2-yloxy)ethoxy]propyl] octadec-9-enoate?
[(2R)-3-hydroxy-2-[2-(oxan-2-yloxy)ethoxy]propyl] octadec-9-enoate has a molecular weight of 484.72 g/mol, XLogP of 6.49, 23 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-3-hydroxy-2-[2-(oxan-2-yloxy)ethoxy]propyl] octadec-9-enoate is sourced from PubChem (CID 90919301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).