acetyl 2-(2,3-dihydroxypropyl)octadecanoate

C23H44O5 — CID 91328519

IUPACacetyl 2-(2,3-dihydroxypropyl)octadecanoate
SMILESCCCCCCCCCCCCCCCCC(CC(O)CO)C(=O)OC(C)=O
InChIInChI=1S/C23H44O5/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(18-22(26)19-24)23(27)28-20(2)25/h21-22,24,26H,3-19H2,1-2H3
InChIKeyAHQPMLLRNSMMSU-UHFFFAOYSA-N
MW400.60 g/mol
LogP5.31
Rot. Bonds19

About acetyl 2-(2,3-dihydroxypropyl)octadecanoate

acetyl 2-(2,3-dihydroxypropyl)octadecanoate (PubChem CID 91328519) has the molecular formula C23H44O5 and a molecular weight of 400.60 g/mol. Its IUPAC name is acetyl 2-(2,3-dihydroxypropyl)octadecanoate.

Molecular Properties

Compound Nameacetyl 2-(2,3-dihydroxypropyl)octadecanoate
PubChem CID91328519
Molecular FormulaC23H44O5
Molecular Weight400.60 g/mol
Exact Mass400.32
IUPAC Nameacetyl 2-(2,3-dihydroxypropyl)octadecanoate
SMILESCCCCCCCCCCCCCCCCC(CC(O)CO)C(=O)OC(C)=O
InChIInChI=1S/C23H44O5/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(18-22(26)19-24)23(27)28-20(2)25/h21-22,24,26H,3-19H2,1-2H3
InChIKeyAHQPMLLRNSMMSU-UHFFFAOYSA-N
XLogP5.31
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds19
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.60
LogP ≤ 55.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-(2,3-dihydroxypropyl)hexanoate
CID 67260046
2-hydroxypropane-1,2,3-tricarboxylic acid;2-hydroxypropanoyl 2-(2,3-dihydroxypropyl)dodecanoate
CID 87823806
2,3-dihydroxypropyl 2-hexadecylicosanoate
CID 175104838
2,3-dihydroxypropyl 2-octylpentatriacontanoate
CID 174634384
4-(2,3-dihydroxypropyl)-2-hexadecyl-3-oxooctadecanoic acid
CID 87446564
(2-dodecanoyloxy-3-hydroxypropyl) 2-(2,3-dihydroxypropyl)octadecanoate
CID 87073142
acetyl (Z,2S,12R)-2-butyl-12-hydroxyoctadec-9-enoate
CID 124563043
2,3-dihydroxypropyl octanoate;2-(2,3-dihydroxypropyl)octanoic acid
CID 157476858
2-(2,3-dihydroxypropyl)decanoic acid;2,3-dihydroxypropyl octanoate
CID 175690689
acetyl (Z,12R)-2-butyl-12-hydroxyoctadec-9-enoate
CID 87184355
2,3-dihydroxypropyl 2-ethyldodecanoate
CID 175496101
2-hexadecylicosanoic acid;propane-1,2,3-triol
CID 175484850

Frequently Asked Questions

What is the IUPAC name of acetyl 2-(2,3-dihydroxypropyl)octadecanoate?
The IUPAC name of acetyl 2-(2,3-dihydroxypropyl)octadecanoate (CID 91328519) is acetyl 2-(2,3-dihydroxypropyl)octadecanoate.
What is the SMILES notation for acetyl 2-(2,3-dihydroxypropyl)octadecanoate?
The canonical SMILES for acetyl 2-(2,3-dihydroxypropyl)octadecanoate is CCCCCCCCCCCCCCCCC(CC(O)CO)C(=O)OC(C)=O.
What is the InChIKey of acetyl 2-(2,3-dihydroxypropyl)octadecanoate?
The InChIKey is AHQPMLLRNSMMSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H44O5/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(18-22(26)19-24)23(27)28-20(2)25/h21-22,24,26H,3-19H2,1-2H3.
What are the key properties of acetyl 2-(2,3-dihydroxypropyl)octadecanoate?
acetyl 2-(2,3-dihydroxypropyl)octadecanoate has a molecular weight of 400.60 g/mol, XLogP of 5.31, 19 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for acetyl 2-(2,3-dihydroxypropyl)octadecanoate is sourced from PubChem (CID 91328519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).