(3-hydroxy-2,2-dimethylpropyl) (12R)-12-hydroxyoctadec-9-enoate

C23H44O4 — CID 154085055

IUPAC(3-hydroxy-2,2-dimethylpropyl) (12R)-12-hydroxyoctadec-9-enoate
SMILESCCCCCC[C@@H](O)CC=CCCCCCCCC(=O)OCC(C)(C)CO
InChIInChI=1S/C23H44O4/c1-4-5-6-13-16-21(25)17-14-11-9-7-8-10-12-15-18-22(26)27-20-23(2,3)19-24/h11,14,21,24-25H,4-10,12-13,15-20H2,1-3H3/t21-/m1/s1
InChIKeyFKRLEYXKAWWVGL-OAQYLSRUSA-N
MW384.60 g/mol
LogP5.56
Rot. Bonds18

About (3-hydroxy-2,2-dimethylpropyl) (12R)-12-hydroxyoctadec-9-enoate

(3-hydroxy-2,2-dimethylpropyl) (12R)-12-hydroxyoctadec-9-enoate (PubChem CID 154085055) has the molecular formula C23H44O4 and a molecular weight of 384.60 g/mol. Its IUPAC name is (3-hydroxy-2,2-dimethylpropyl) (12R)-12-hydroxyoctadec-9-enoate.

Molecular Properties

Compound Name(3-hydroxy-2,2-dimethylpropyl) (12R)-12-hydroxyoctadec-9-enoate
PubChem CID154085055
Molecular FormulaC23H44O4
Molecular Weight384.60 g/mol
Exact Mass384.32
IUPAC Name(3-hydroxy-2,2-dimethylpropyl) (12R)-12-hydroxyoctadec-9-enoate
SMILESCCCCCC[C@@H](O)CC=CCCCCCCCC(=O)OCC(C)(C)CO
InChIInChI=1S/C23H44O4/c1-4-5-6-13-16-21(25)17-14-11-9-7-8-10-12-15-18-22(26)27-20-23(2,3)19-24/h11,14,21,24-25H,4-10,12-13,15-20H2,1-3H3/t21-/m1/s1
InChIKeyFKRLEYXKAWWVGL-OAQYLSRUSA-N
XLogP5.56
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.60
LogP ≤ 55.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

[2,2-bis(hydroxymethyl)-3-(12-hydroxyoctadec-9-enoyloxy)propyl] 12-hydroxyoctadec-9-enoate
CID 53428774
[2,2-bis(hydroxymethyl)-3-[(Z,12R)-12-hydroxyoctadec-9-enoyl]oxypropyl] (Z,12R)-12-hydroxyoctadec-9-enoate
CID 6438189
ethyl (Z,12R)-12-hydroxyoctadec-9-enoate
CID 6437405
pentadecyl (Z,12R)-12-hydroxyoctadec-9-enoate
CID 88647381
[(Z,12R)-12-hydroxyoctadec-9-enyl] octatriacontanoate
CID 168953362
[(Z,12R)-12-hydroxyoctadec-9-enyl] hexadecanoate
CID 168953438
[2-hydroxy-3-[(E)-12-hydroxyoctadec-9-enoyl]oxypropyl] (E)-12-hydroxyoctadec-9-enoate
CID 6438175
docosyl 12-hydroxyoctadec-9-enoate
CID 53436564
undecyl (Z,12R)-12-hydroxyoctadec-9-enoate
CID 87642834
[(E)-octadec-9-enyl] (Z,12R)-12-hydroxyoctadec-9-enoate
CID 124524443
[(Z,12R)-12-hydroxyoctadec-9-enyl] tetradecanoate
CID 168953312
[(12R)-12-hydroxyoctadec-9-enyl] docos-13-enoate
CID 154734970

Frequently Asked Questions

What is the IUPAC name of (3-hydroxy-2,2-dimethylpropyl) (12R)-12-hydroxyoctadec-9-enoate?
The IUPAC name of (3-hydroxy-2,2-dimethylpropyl) (12R)-12-hydroxyoctadec-9-enoate (CID 154085055) is (3-hydroxy-2,2-dimethylpropyl) (12R)-12-hydroxyoctadec-9-enoate.
What is the SMILES notation for (3-hydroxy-2,2-dimethylpropyl) (12R)-12-hydroxyoctadec-9-enoate?
The canonical SMILES for (3-hydroxy-2,2-dimethylpropyl) (12R)-12-hydroxyoctadec-9-enoate is CCCCCC[C@@H](O)CC=CCCCCCCCC(=O)OCC(C)(C)CO.
What is the InChIKey of (3-hydroxy-2,2-dimethylpropyl) (12R)-12-hydroxyoctadec-9-enoate?
The InChIKey is FKRLEYXKAWWVGL-OAQYLSRUSA-N. The full InChI is InChI=1S/C23H44O4/c1-4-5-6-13-16-21(25)17-14-11-9-7-8-10-12-15-18-22(26)27-20-23(2,3)19-24/h11,14,21,24-25H,4-10,12-13,15-20H2,1-3H3/t21-/m1/s1.
What are the key properties of (3-hydroxy-2,2-dimethylpropyl) (12R)-12-hydroxyoctadec-9-enoate?
(3-hydroxy-2,2-dimethylpropyl) (12R)-12-hydroxyoctadec-9-enoate has a molecular weight of 384.60 g/mol, XLogP of 5.56, 18 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-hydroxy-2,2-dimethylpropyl) (12R)-12-hydroxyoctadec-9-enoate is sourced from PubChem (CID 154085055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).