(1-hydroxy-3-octadec-9-enylperoxypropan-2-yl) acetate

C23H44O5 — CID 173327696

IUPAC(1-hydroxy-3-octadec-9-enylperoxypropan-2-yl) acetate
SMILESCCCCCCCCC=CCCCCCCCCOOCC(CO)OC(C)=O
InChIInChI=1S/C23H44O5/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-26-27-21-23(20-24)28-22(2)25/h10-11,23-24H,3-9,12-21H2,1-2H3
InChIKeyCEGNVNDDBLHPBO-UHFFFAOYSA-N
MW400.60 g/mol
LogP5.90
Rot. Bonds21

About (1-hydroxy-3-octadec-9-enylperoxypropan-2-yl) acetate

(1-hydroxy-3-octadec-9-enylperoxypropan-2-yl) acetate (PubChem CID 173327696) has the molecular formula C23H44O5 and a molecular weight of 400.60 g/mol. Its IUPAC name is (1-hydroxy-3-octadec-9-enylperoxypropan-2-yl) acetate.

Molecular Properties

Compound Name(1-hydroxy-3-octadec-9-enylperoxypropan-2-yl) acetate
PubChem CID173327696
Molecular FormulaC23H44O5
Molecular Weight400.60 g/mol
Exact Mass400.32
IUPAC Name(1-hydroxy-3-octadec-9-enylperoxypropan-2-yl) acetate
SMILESCCCCCCCCC=CCCCCCCCCOOCC(CO)OC(C)=O
InChIInChI=1S/C23H44O5/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-26-27-21-23(20-24)28-22(2)25/h10-11,23-24H,3-9,12-21H2,1-2H3
InChIKeyCEGNVNDDBLHPBO-UHFFFAOYSA-N
XLogP5.90
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds21
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.60
LogP ≤ 55.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

[1-[(12Z,15Z,18Z)-hexacosa-12,15,18-trienoxy]-3-hydroxypropan-2-yl] acetate
CID 164507495
[(2R)-2-acetyloxy-3-hydroxypropyl] (Z)-octadec-9-enoate
CID 24741444
(2-acetyloxy-3-tetracos-17-enoxypropyl) acetate
CID 162800520
(1-acetyloxy-3-hydroxypropan-2-yl) (Z)-docos-13-enoate
CID 138171413
(1-acetyloxy-3-hydroxypropan-2-yl) (Z)-hexacos-15-enoate
CID 138242458
[(2S)-2-acetyloxy-3-hydroxypropyl] octadec-9-enoate;(2-acetyloxy-3-hydroxypropyl) octadec-9-enoate;(2-decanoyloxy-3-hydroxypropyl) decanoate;[(2S)-1-hydroxy-3-octadecanoyloxypropan-2-yl] icosa-5,8,11,14-tetraenoate;[(2S)-3-hydroxy-2-octanoyloxypropyl] octanoate;(3-hydroxy-2-octanoyloxypropyl) octanoate
CID 159788642
icos-13-en-10-yl acetate
CID 175361590
[(E)-pentacos-11-en-8-yl] acetate
CID 126648537
(1-hydroxy-3-tridecoxypropan-2-yl) (14Z,17Z,20Z)-octacosa-14,17,20-trienoate
CID 164504582
[1-hydroxy-3-[(17Z,20Z)-octacosa-17,20-dienoxy]propan-2-yl] (Z)-nonadec-9-enoate
CID 164506711
(1-hydroxy-3-undecoxypropan-2-yl) (15Z,18Z)-hexacosa-15,18-dienoate
CID 164508464
2-[(Z)-octadec-9-enoxy]propane-1,3-diol;hydrate
CID 88725993

Frequently Asked Questions

What is the IUPAC name of (1-hydroxy-3-octadec-9-enylperoxypropan-2-yl) acetate?
The IUPAC name of (1-hydroxy-3-octadec-9-enylperoxypropan-2-yl) acetate (CID 173327696) is (1-hydroxy-3-octadec-9-enylperoxypropan-2-yl) acetate.
What is the SMILES notation for (1-hydroxy-3-octadec-9-enylperoxypropan-2-yl) acetate?
The canonical SMILES for (1-hydroxy-3-octadec-9-enylperoxypropan-2-yl) acetate is CCCCCCCCC=CCCCCCCCCOOCC(CO)OC(C)=O.
What is the InChIKey of (1-hydroxy-3-octadec-9-enylperoxypropan-2-yl) acetate?
The InChIKey is CEGNVNDDBLHPBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H44O5/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-26-27-21-23(20-24)28-22(2)25/h10-11,23-24H,3-9,12-21H2,1-2H3.
What are the key properties of (1-hydroxy-3-octadec-9-enylperoxypropan-2-yl) acetate?
(1-hydroxy-3-octadec-9-enylperoxypropan-2-yl) acetate has a molecular weight of 400.60 g/mol, XLogP of 5.90, 21 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1-hydroxy-3-octadec-9-enylperoxypropan-2-yl) acetate is sourced from PubChem (CID 173327696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).