(1-acetyloxy-3-hydroxypropan-2-yl) henicosanoate

C26H50O5 — CID 138248511

IUPAC(1-acetyloxy-3-hydroxypropan-2-yl) henicosanoate
SMILESCCCCCCCCCCCCCCCCCCCCC(=O)OC(CO)COC(C)=O
InChIInChI=1S/C26H50O5/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-26(29)31-25(22-27)23-30-24(2)28/h25,27H,3-23H2,1-2H3
InChIKeyQWGOVYGADDKZGW-UHFFFAOYSA-N
MW442.68 g/mol
LogP6.89
Rot. Bonds23

About (1-acetyloxy-3-hydroxypropan-2-yl) henicosanoate

(1-acetyloxy-3-hydroxypropan-2-yl) henicosanoate (PubChem CID 138248511) has the molecular formula C26H50O5 and a molecular weight of 442.68 g/mol. Its IUPAC name is (1-acetyloxy-3-hydroxypropan-2-yl) henicosanoate.

Molecular Properties

Compound Name(1-acetyloxy-3-hydroxypropan-2-yl) henicosanoate
PubChem CID138248511
Molecular FormulaC26H50O5
Molecular Weight442.68 g/mol
Exact Mass442.37
IUPAC Name(1-acetyloxy-3-hydroxypropan-2-yl) henicosanoate
SMILESCCCCCCCCCCCCCCCCCCCCC(=O)OC(CO)COC(C)=O
InChIInChI=1S/C26H50O5/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-26(29)31-25(22-27)23-30-24(2)28/h25,27H,3-23H2,1-2H3
InChIKeyQWGOVYGADDKZGW-UHFFFAOYSA-N
XLogP6.89
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds23
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.68
LogP ≤ 56.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(1-acetyloxy-3-hydroxypropan-2-yl) dodecanoate
CID 14451250
(1-acetyloxy-3-hydroxypropan-2-yl) docosanoate
CID 138137930
(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)-1-hydroxy-3-octadecanoyloxypropan-2-yl] tetracosanoate
CID 53478055
(1-hydroxy-3-octanoyloxypropan-2-yl) hexadecanoate
CID 54561107
[(2R)-2-hexanoyloxy-3-hydroxypropyl] hexadecanoate
CID 102241537
[(2R)-2-hexanoyloxy-3-hydroxypropyl] dodecanoate
CID 172877884
[(2S)-3-hydroxy-2-octanoyloxypropyl] nonadecanoate
CID 131802584
(1-heptanoyloxy-3-hydroxypropan-2-yl) octadecanoate
CID 138123365
(1-heptanoyloxy-3-hydroxypropan-2-yl) icosanoate
CID 138314263
[(2R)-2-dodecanoyloxy-3-hydroxypropyl] octadecanoate
CID 98117757

Frequently Asked Questions

What is the IUPAC name of (1-acetyloxy-3-hydroxypropan-2-yl) henicosanoate?
The IUPAC name of (1-acetyloxy-3-hydroxypropan-2-yl) henicosanoate (CID 138248511) is (1-acetyloxy-3-hydroxypropan-2-yl) henicosanoate.
What is the SMILES notation for (1-acetyloxy-3-hydroxypropan-2-yl) henicosanoate?
The canonical SMILES for (1-acetyloxy-3-hydroxypropan-2-yl) henicosanoate is CCCCCCCCCCCCCCCCCCCCC(=O)OC(CO)COC(C)=O.
What is the InChIKey of (1-acetyloxy-3-hydroxypropan-2-yl) henicosanoate?
The InChIKey is QWGOVYGADDKZGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H50O5/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-26(29)31-25(22-27)23-30-24(2)28/h25,27H,3-23H2,1-2H3.
What are the key properties of (1-acetyloxy-3-hydroxypropan-2-yl) henicosanoate?
(1-acetyloxy-3-hydroxypropan-2-yl) henicosanoate has a molecular weight of 442.68 g/mol, XLogP of 6.89, 23 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1-acetyloxy-3-hydroxypropan-2-yl) henicosanoate is sourced from PubChem (CID 138248511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).