3-(1,2-dihydroxyethyl)-3-hydroxynonadecan-2-one

C21H42O4 — CID 54421569

IUPAC3-(1,2-dihydroxyethyl)-3-hydroxynonadecan-2-one
SMILESCCCCCCCCCCCCCCCCC(O)(C(C)=O)C(O)CO
InChIInChI=1S/C21H42O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(25,19(2)23)20(24)18-22/h20,22,24-25H,3-18H2,1-2H3
InChIKeyWBENSRPQJCNMCT-UHFFFAOYSA-N
MW358.56 g/mol
LogP4.53
Rot. Bonds18

About 3-(1,2-dihydroxyethyl)-3-hydroxynonadecan-2-one

3-(1,2-dihydroxyethyl)-3-hydroxynonadecan-2-one (PubChem CID 54421569) has the molecular formula C21H42O4 and a molecular weight of 358.56 g/mol. Its IUPAC name is 3-(1,2-dihydroxyethyl)-3-hydroxynonadecan-2-one.

Molecular Properties

Compound Name3-(1,2-dihydroxyethyl)-3-hydroxynonadecan-2-one
PubChem CID54421569
Molecular FormulaC21H42O4
Molecular Weight358.56 g/mol
Exact Mass358.31
IUPAC Name3-(1,2-dihydroxyethyl)-3-hydroxynonadecan-2-one
SMILESCCCCCCCCCCCCCCCCC(O)(C(C)=O)C(O)CO
InChIInChI=1S/C21H42O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(25,19(2)23)20(24)18-22/h20,22,24-25H,3-18H2,1-2H3
InChIKeyWBENSRPQJCNMCT-UHFFFAOYSA-N
XLogP4.53
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.56
LogP ≤ 54.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

19-(1,2-dihydroxyethyl)-19-hydroxypentatriacont-9-en-18-one
CID 54486383
9-(1,2-dihydroxyethyl)-9-hydroxyheptacos-18-en-8-one
CID 160625348
3-pentylpentane-1,2,3,5-tetrol
CID 87502264
2-hexadecylbutane-1,2,3,4-tetrol
CID 141012680
(2R)-2-hydroxy-2-[(1S,2R,3R)-1,2,3,4-tetrahydroxybutyl]tetracosanoic acid
CID 123720065
2-hexadecyl-2,3-dihydroxybutanedioic acid
CID 139894675
(4S)-4-(1,2-dihydroxyethyl)-4-hydroxy-2-methylicosanoic acid
CID 87357312
(10R)-10-hydroxy-10-[(1S,2R,3R)-1,2,3,4-tetrahydroxybutyl]icosan-9-one
CID 87516327
(4S)-3,3,4,5-tetrahydroxypentan-2-one
CID 102208371
13-[(1S)-1,2-dihydroxyethyl]-13-hydroxypentacosane-12,14-dione
CID 90924429
18-[(1S)-1,2-dihydroxyethyl]-18-hydroxypentatriacontane-17,19-dione
CID 90718850
15-(1,2-dihydroxyethyl)-15-hydroxyhentriacontane-14,16-dione
CID 54078190

Frequently Asked Questions

What is the IUPAC name of 3-(1,2-dihydroxyethyl)-3-hydroxynonadecan-2-one?
The IUPAC name of 3-(1,2-dihydroxyethyl)-3-hydroxynonadecan-2-one (CID 54421569) is 3-(1,2-dihydroxyethyl)-3-hydroxynonadecan-2-one.
What is the SMILES notation for 3-(1,2-dihydroxyethyl)-3-hydroxynonadecan-2-one?
The canonical SMILES for 3-(1,2-dihydroxyethyl)-3-hydroxynonadecan-2-one is CCCCCCCCCCCCCCCCC(O)(C(C)=O)C(O)CO.
What is the InChIKey of 3-(1,2-dihydroxyethyl)-3-hydroxynonadecan-2-one?
The InChIKey is WBENSRPQJCNMCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H42O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(25,19(2)23)20(24)18-22/h20,22,24-25H,3-18H2,1-2H3.
What are the key properties of 3-(1,2-dihydroxyethyl)-3-hydroxynonadecan-2-one?
3-(1,2-dihydroxyethyl)-3-hydroxynonadecan-2-one has a molecular weight of 358.56 g/mol, XLogP of 4.53, 18 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,2-dihydroxyethyl)-3-hydroxynonadecan-2-one is sourced from PubChem (CID 54421569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).