2,3,3-triacetyl-4-(2,3-dihydroxypropyl)-2-hydroxyoctadecanoic acid

C27H48O8 — CID 87583955

IUPAC2,3,3-triacetyl-4-(2,3-dihydroxypropyl)-2-hydroxyoctadecanoic acid
SMILESCCCCCCCCCCCCCCC(CC(O)CO)C(C(C)=O)(C(C)=O)C(O)(C(C)=O)C(=O)O
InChIInChI=1S/C27H48O8/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-23(18-24(32)19-28)26(20(2)29,21(3)30)27(35,22(4)31)25(33)34/h23-24,28,32,35H,5-19H2,1-4H3,(H,33,34)
InChIKeyOUMOCHPYRMQTQK-UHFFFAOYSA-N
MW500.67 g/mol
LogP4.01
Rot. Bonds22

About 2,3,3-triacetyl-4-(2,3-dihydroxypropyl)-2-hydroxyoctadecanoic acid

2,3,3-triacetyl-4-(2,3-dihydroxypropyl)-2-hydroxyoctadecanoic acid (PubChem CID 87583955) has the molecular formula C27H48O8 and a molecular weight of 500.67 g/mol. Its IUPAC name is 2,3,3-triacetyl-4-(2,3-dihydroxypropyl)-2-hydroxyoctadecanoic acid.

Molecular Properties

Compound Name2,3,3-triacetyl-4-(2,3-dihydroxypropyl)-2-hydroxyoctadecanoic acid
PubChem CID87583955
Molecular FormulaC27H48O8
Molecular Weight500.67 g/mol
Exact Mass500.33
IUPAC Name2,3,3-triacetyl-4-(2,3-dihydroxypropyl)-2-hydroxyoctadecanoic acid
SMILESCCCCCCCCCCCCCCC(CC(O)CO)C(C(C)=O)(C(C)=O)C(O)(C(C)=O)C(=O)O
InChIInChI=1S/C27H48O8/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-23(18-24(32)19-28)26(20(2)29,21(3)30)27(35,22(4)31)25(33)34/h23-24,28,32,35H,5-19H2,1-4H3,(H,33,34)
InChIKeyOUMOCHPYRMQTQK-UHFFFAOYSA-N
XLogP4.01
TPSA149.20 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds22
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.67
LogP ≤ 54.01
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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

2-(1,2-dihydroxynonadecan-4-yl)propane-1,2,3-tricarboxylic acid
CID 88540832
2,2,3,3,4-pentakis(2,3-dihydroxypropyl)octadecanoic acid
CID 90997561
acetic acid;octane-1,2-diol
CID 71443933
carbonic acid;octane-1,2-diol
CID 87196944
2,2,3,3,4-pentahydroxyoctadecanoic acid;decakis(propane-1,2,3-triol)
CID 173018959
2-hexadecylicosanoic acid;propane-1,2,3-triol
CID 175484850
2,3-diacetyl-2,3-dihydroxybutanedioic acid;2,3-dihydroxypropyl octadecanoate
CID 161246882
azane;3-decyl-2,2-dimethyltridecanoic acid
CID 175058079
sodium;dodecane-1,2-diol;acetate
CID 87531967
sodium;decane-1,2-diol;acetate
CID 162338833
triacontane-1,2-diol
CID 19770548
(2R)-nonadecane-1,2-diol
CID 124511707

Frequently Asked Questions

What is the IUPAC name of 2,3,3-triacetyl-4-(2,3-dihydroxypropyl)-2-hydroxyoctadecanoic acid?
The IUPAC name of 2,3,3-triacetyl-4-(2,3-dihydroxypropyl)-2-hydroxyoctadecanoic acid (CID 87583955) is 2,3,3-triacetyl-4-(2,3-dihydroxypropyl)-2-hydroxyoctadecanoic acid.
What is the SMILES notation for 2,3,3-triacetyl-4-(2,3-dihydroxypropyl)-2-hydroxyoctadecanoic acid?
The canonical SMILES for 2,3,3-triacetyl-4-(2,3-dihydroxypropyl)-2-hydroxyoctadecanoic acid is CCCCCCCCCCCCCCC(CC(O)CO)C(C(C)=O)(C(C)=O)C(O)(C(C)=O)C(=O)O.
What is the InChIKey of 2,3,3-triacetyl-4-(2,3-dihydroxypropyl)-2-hydroxyoctadecanoic acid?
The InChIKey is OUMOCHPYRMQTQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H48O8/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-23(18-24(32)19-28)26(20(2)29,21(3)30)27(35,22(4)31)25(33)34/h23-24,28,32,35H,5-19H2,1-4H3,(H,33,34).
What are the key properties of 2,3,3-triacetyl-4-(2,3-dihydroxypropyl)-2-hydroxyoctadecanoic acid?
2,3,3-triacetyl-4-(2,3-dihydroxypropyl)-2-hydroxyoctadecanoic acid has a molecular weight of 500.67 g/mol, XLogP of 4.01, 22 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,3-triacetyl-4-(2,3-dihydroxypropyl)-2-hydroxyoctadecanoic acid is sourced from PubChem (CID 87583955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).