2,3-dihydroxy-2-(hydroxymethyl)-4-oxononanal

C10H18O5 — CID 18920774

IUPAC2,3-dihydroxy-2-(hydroxymethyl)-4-oxononanal
SMILESCCCCCC(=O)C(O)C(O)(C=O)CO
InChIInChI=1S/C10H18O5/c1-2-3-4-5-8(13)9(14)10(15,6-11)7-12/h6,9,12,14-15H,2-5,7H2,1H3
InChIKeyGOTGFTYLCQQFKB-UHFFFAOYSA-N
MW218.25 g/mol
LogP-0.58
Rot. Bonds8

About 2,3-dihydroxy-2-(hydroxymethyl)-4-oxononanal

2,3-dihydroxy-2-(hydroxymethyl)-4-oxononanal (PubChem CID 18920774) has the molecular formula C10H18O5 and a molecular weight of 218.25 g/mol. Its IUPAC name is 2,3-dihydroxy-2-(hydroxymethyl)-4-oxononanal.

Molecular Properties

Compound Name2,3-dihydroxy-2-(hydroxymethyl)-4-oxononanal
PubChem CID18920774
Molecular FormulaC10H18O5
Molecular Weight218.25 g/mol
Exact Mass218.12
IUPAC Name2,3-dihydroxy-2-(hydroxymethyl)-4-oxononanal
SMILESCCCCCC(=O)C(O)C(O)(C=O)CO
InChIInChI=1S/C10H18O5/c1-2-3-4-5-8(13)9(14)10(15,6-11)7-12/h6,9,12,14-15H,2-5,7H2,1H3
InChIKeyGOTGFTYLCQQFKB-UHFFFAOYSA-N
XLogP-0.58
TPSA94.83 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.25
LogP ≤ 5-0.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-hydroxy-2,2-dimethyl-4-oxononanal
CID 146355989
7,8-dihydroxy-7-(hydroxymethyl)tetradecane-6,9-dione
CID 21462249
5,6-dihydroxy-5-(hydroxymethyl)dodecane-4,7-dione
CID 18920785
9,10-dihydroxy-10-(hydroxymethyl)dotriacontane-8,11-dione;9,10-dihydroxy-10-(hydroxymethyl)triacontane-8,11-dione
CID 88609250
3-hydroxy-2,2-dimethylundecan-4-one
CID 103456168
19-heptadecanoyl-18,19,20-trihydroxyheptatriacontane-17,21-dione
CID 88510865
15,16-dihydroxy-15-(1-hydroxy-2-oxotridecyl)triacontane-14,17-dione
CID 87430061
16-dodecanoyl-15,16,17-trihydroxyhentriacontane-14,18-dione
CID 18510098
11,12-dihydroxy-11-(hydroxymethyl)octacos-21-ene-10,13-dione
CID 173393318
7,8-dihydroxy-8-(hydroxymethyl)hexacos-17-ene-6,9-dione
CID 173284622
phosphoric acid;(15R,16S)-15,16,17-trihydroxy-15-(hydroxymethyl)-16-tetradecanoylhentriacontane-14,18-dione
CID 162155548
(9Z,30Z)-19,20,21-trihydroxy-20-[(Z)-octadec-9-enoyl]nonatriaconta-9,30-diene-18,22-dione
CID 170434122

Frequently Asked Questions

What is the IUPAC name of 2,3-dihydroxy-2-(hydroxymethyl)-4-oxononanal?
The IUPAC name of 2,3-dihydroxy-2-(hydroxymethyl)-4-oxononanal (CID 18920774) is 2,3-dihydroxy-2-(hydroxymethyl)-4-oxononanal.
What is the SMILES notation for 2,3-dihydroxy-2-(hydroxymethyl)-4-oxononanal?
The canonical SMILES for 2,3-dihydroxy-2-(hydroxymethyl)-4-oxononanal is CCCCCC(=O)C(O)C(O)(C=O)CO.
What is the InChIKey of 2,3-dihydroxy-2-(hydroxymethyl)-4-oxononanal?
The InChIKey is GOTGFTYLCQQFKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O5/c1-2-3-4-5-8(13)9(14)10(15,6-11)7-12/h6,9,12,14-15H,2-5,7H2,1H3.
What are the key properties of 2,3-dihydroxy-2-(hydroxymethyl)-4-oxononanal?
2,3-dihydroxy-2-(hydroxymethyl)-4-oxononanal has a molecular weight of 218.25 g/mol, XLogP of -0.58, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydroxy-2-(hydroxymethyl)-4-oxononanal is sourced from PubChem (CID 18920774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).