(2S)-1,2,4-trihydroxynonadecan-3-one

C19H38O4 — CID 56628431

IUPAC(2S)-1,2,4-trihydroxynonadecan-3-one
SMILESCCCCCCCCCCCCCCCC(O)C(=O)[C@@H](O)CO
InChIInChI=1S/C19H38O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-17(21)19(23)18(22)16-20/h17-18,20-22H,2-16H2,1H3/t17?,18-/m0/s1
InChIKeyBGZUQKPOBGGAHY-ZVAWYAOSSA-N
MW330.51 g/mol
LogP3.75
Rot. Bonds17

About (2S)-1,2,4-trihydroxynonadecan-3-one

(2S)-1,2,4-trihydroxynonadecan-3-one (PubChem CID 56628431) has the molecular formula C19H38O4 and a molecular weight of 330.51 g/mol. Its IUPAC name is (2S)-1,2,4-trihydroxynonadecan-3-one.

Molecular Properties

Compound Name(2S)-1,2,4-trihydroxynonadecan-3-one
PubChem CID56628431
Molecular FormulaC19H38O4
Molecular Weight330.51 g/mol
Exact Mass330.28
IUPAC Name(2S)-1,2,4-trihydroxynonadecan-3-one
SMILESCCCCCCCCCCCCCCCC(O)C(=O)[C@@H](O)CO
InChIInChI=1S/C19H38O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-17(21)19(23)18(22)16-20/h17-18,20-22H,2-16H2,1H3/t17?,18-/m0/s1
InChIKeyBGZUQKPOBGGAHY-ZVAWYAOSSA-N
XLogP3.75
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.51
LogP ≤ 53.75
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

2-hydroxyoctadecanoic acid;propane-1,2-diol
CID 87070694
2,3-dihydroxypropanoyl 2-(2,3-dihydroxypropanoyl)decanoate
CID 135377568
2-hydroxydecanoic acid
CID 161255514
(2R)-2-hydroxydecanoic acid
CID 13144006
2-hydroxytridecanoic acid
CID 5282901
3-hydroxydecan-2-one
CID 12524096
2-hydroxyoctadecanoic acid
CID 87724091
(3R)-1,3-dihydroxyoctan-2-one
CID 46187641
(2S)-2-hydroxytricosanoyl iodide
CID 98117445
2-hydroxyoctadecanamide
CID 14598043
2-hydroxydocosanoate
CID 22361325
2-hydroxytetradecanoic acid;titanium
CID 174290276

Frequently Asked Questions

What is the IUPAC name of (2S)-1,2,4-trihydroxynonadecan-3-one?
The IUPAC name of (2S)-1,2,4-trihydroxynonadecan-3-one (CID 56628431) is (2S)-1,2,4-trihydroxynonadecan-3-one.
What is the SMILES notation for (2S)-1,2,4-trihydroxynonadecan-3-one?
The canonical SMILES for (2S)-1,2,4-trihydroxynonadecan-3-one is CCCCCCCCCCCCCCCC(O)C(=O)[C@@H](O)CO.
What is the InChIKey of (2S)-1,2,4-trihydroxynonadecan-3-one?
The InChIKey is BGZUQKPOBGGAHY-ZVAWYAOSSA-N. The full InChI is InChI=1S/C19H38O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-17(21)19(23)18(22)16-20/h17-18,20-22H,2-16H2,1H3/t17?,18-/m0/s1.
What are the key properties of (2S)-1,2,4-trihydroxynonadecan-3-one?
(2S)-1,2,4-trihydroxynonadecan-3-one has a molecular weight of 330.51 g/mol, XLogP of 3.75, 17 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1,2,4-trihydroxynonadecan-3-one is sourced from PubChem (CID 56628431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).