[(2S)-2-hydroxy-3-[(Z)-octadec-9-enoxy]propyl] acetate

C23H44O4 — CID 100993554

IUPAC[(2S)-2-hydroxy-3-[(Z)-octadec-9-enoxy]propyl] acetate
SMILESCCCCCCCC/C=C\CCCCCCCCOC[C@H](O)COC(C)=O
InChIInChI=1S/C23H44O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-26-20-23(25)21-27-22(2)24/h10-11,23,25H,3-9,12-21H2,1-2H3/b11-10-/t23-/m0/s1
InChIKeyGLBOHARQWDWWHA-JCKUYFFHSA-N
MW384.60 g/mol
LogP5.96
Rot. Bonds20

About [(2S)-2-hydroxy-3-[(Z)-octadec-9-enoxy]propyl] acetate

[(2S)-2-hydroxy-3-[(Z)-octadec-9-enoxy]propyl] acetate (PubChem CID 100993554) has the molecular formula C23H44O4 and a molecular weight of 384.60 g/mol. Its IUPAC name is [(2S)-2-hydroxy-3-[(Z)-octadec-9-enoxy]propyl] acetate.

Molecular Properties

Compound Name[(2S)-2-hydroxy-3-[(Z)-octadec-9-enoxy]propyl] acetate
PubChem CID100993554
Molecular FormulaC23H44O4
Molecular Weight384.60 g/mol
Exact Mass384.32
IUPAC Name[(2S)-2-hydroxy-3-[(Z)-octadec-9-enoxy]propyl] acetate
SMILESCCCCCCCC/C=C\CCCCCCCCOC[C@H](O)COC(C)=O
InChIInChI=1S/C23H44O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-26-20-23(25)21-27-22(2)24/h10-11,23,25H,3-9,12-21H2,1-2H3/b11-10-/t23-/m0/s1
InChIKeyGLBOHARQWDWWHA-JCKUYFFHSA-N
XLogP5.96
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds20
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.60
LogP ≤ 55.96
H-Bond Donors ≤ 51
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-acetyloxy-3-tetracos-17-enoxypropyl) acetate
CID 162800520
(2S)-1-methoxy-3-nonadec-6-enoxypropan-2-ol
CID 91608412
3-[(E)-octadec-11-enoxy]propane-1,2-diol
CID 50987897
(2S)-3-[(Z)-icos-9-enoxy]propane-1,2-diol
CID 101143228
3-[(E)-hexadec-7-enoxy]propane-1,2-diol
CID 10470922
hexadec-8-enyl acetate
CID 538136
octadec-8-enyl acetate
CID 538134
[(Z)-icos-11-enyl] acetate
CID 11493805
[(Z)-pentadec-7-enyl] acetate
CID 102286743
[2-hydroxy-3-(2-hydroxyethoxy)propyl] (E)-octadec-9-enoate
CID 53260300
1-(dimethylamino)-3-[(Z)-nonadec-10-enoxy]propan-2-ol
CID 89311398
(1-acetyloxy-3-icosoxypropan-2-yl) (9Z,12Z)-octadeca-9,12-dienoate
CID 166008861

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-hydroxy-3-[(Z)-octadec-9-enoxy]propyl] acetate?
The IUPAC name of [(2S)-2-hydroxy-3-[(Z)-octadec-9-enoxy]propyl] acetate (CID 100993554) is [(2S)-2-hydroxy-3-[(Z)-octadec-9-enoxy]propyl] acetate.
What is the SMILES notation for [(2S)-2-hydroxy-3-[(Z)-octadec-9-enoxy]propyl] acetate?
The canonical SMILES for [(2S)-2-hydroxy-3-[(Z)-octadec-9-enoxy]propyl] acetate is CCCCCCCC/C=C\CCCCCCCCOC[C@H](O)COC(C)=O.
What is the InChIKey of [(2S)-2-hydroxy-3-[(Z)-octadec-9-enoxy]propyl] acetate?
The InChIKey is GLBOHARQWDWWHA-JCKUYFFHSA-N. The full InChI is InChI=1S/C23H44O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-26-20-23(25)21-27-22(2)24/h10-11,23,25H,3-9,12-21H2,1-2H3/b11-10-/t23-/m0/s1.
What are the key properties of [(2S)-2-hydroxy-3-[(Z)-octadec-9-enoxy]propyl] acetate?
[(2S)-2-hydroxy-3-[(Z)-octadec-9-enoxy]propyl] acetate has a molecular weight of 384.60 g/mol, XLogP of 5.96, 20 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-hydroxy-3-[(Z)-octadec-9-enoxy]propyl] acetate is sourced from PubChem (CID 100993554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).