5,6-dihydroxy-5-(hydroxymethyl)dodecane-4,7-dione

C13H24O5 — CID 18920785

IUPAC5,6-dihydroxy-5-(hydroxymethyl)dodecane-4,7-dione
SMILESCCCCCC(=O)C(O)C(O)(CO)C(=O)CCC
InChIInChI=1S/C13H24O5/c1-3-5-6-8-10(15)12(17)13(18,9-14)11(16)7-4-2/h12,14,17-18H,3-9H2,1-2H3
InChIKeyKMEFHIAHNMKHIO-UHFFFAOYSA-N
MW260.33 g/mol
LogP0.59
Rot. Bonds10

About 5,6-dihydroxy-5-(hydroxymethyl)dodecane-4,7-dione

5,6-dihydroxy-5-(hydroxymethyl)dodecane-4,7-dione (PubChem CID 18920785) has the molecular formula C13H24O5 and a molecular weight of 260.33 g/mol. Its IUPAC name is 5,6-dihydroxy-5-(hydroxymethyl)dodecane-4,7-dione.

Molecular Properties

Compound Name5,6-dihydroxy-5-(hydroxymethyl)dodecane-4,7-dione
PubChem CID18920785
Molecular FormulaC13H24O5
Molecular Weight260.33 g/mol
Exact Mass260.16
IUPAC Name5,6-dihydroxy-5-(hydroxymethyl)dodecane-4,7-dione
SMILESCCCCCC(=O)C(O)C(O)(CO)C(=O)CCC
InChIInChI=1S/C13H24O5/c1-3-5-6-8-10(15)12(17)13(18,9-14)11(16)7-4-2/h12,14,17-18H,3-9H2,1-2H3
InChIKeyKMEFHIAHNMKHIO-UHFFFAOYSA-N
XLogP0.59
TPSA94.83 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.33
LogP ≤ 50.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

7,8-dihydroxy-7-(hydroxymethyl)tetradecane-6,9-dione
CID 21462249
9,10-dihydroxy-10-(hydroxymethyl)dotriacontane-8,11-dione;9,10-dihydroxy-10-(hydroxymethyl)triacontane-8,11-dione
CID 88609250
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
(15E,18E,21E)-9,10-dihydroxy-10-(hydroxymethyl)triaconta-15,18,21-triene-8,11-dione
CID 87472819
15,16-dihydroxy-15-(1-hydroxy-2-oxotridecyl)triacontane-14,17-dione
CID 87430061
19-heptadecanoyl-18,19,20-trihydroxyheptatriacontane-17,21-dione
CID 88510865
16-dodecanoyl-15,16,17-trihydroxyhentriacontane-14,18-dione
CID 18510098
2,3-dihydroxy-2-(hydroxymethyl)-4-oxononanal
CID 18920774
3-hydroxy-2,2-dimethylundecan-4-one
CID 103456168
phosphoric acid;(15R,16S)-15,16,17-trihydroxy-15-(hydroxymethyl)-16-tetradecanoylhentriacontane-14,18-dione
CID 162155548
15-hydroxy-15-(hydroxymethyl)nonacosane-14,16-dione
CID 87574450

Frequently Asked Questions

What is the IUPAC name of 5,6-dihydroxy-5-(hydroxymethyl)dodecane-4,7-dione?
The IUPAC name of 5,6-dihydroxy-5-(hydroxymethyl)dodecane-4,7-dione (CID 18920785) is 5,6-dihydroxy-5-(hydroxymethyl)dodecane-4,7-dione.
What is the SMILES notation for 5,6-dihydroxy-5-(hydroxymethyl)dodecane-4,7-dione?
The canonical SMILES for 5,6-dihydroxy-5-(hydroxymethyl)dodecane-4,7-dione is CCCCCC(=O)C(O)C(O)(CO)C(=O)CCC.
What is the InChIKey of 5,6-dihydroxy-5-(hydroxymethyl)dodecane-4,7-dione?
The InChIKey is KMEFHIAHNMKHIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24O5/c1-3-5-6-8-10(15)12(17)13(18,9-14)11(16)7-4-2/h12,14,17-18H,3-9H2,1-2H3.
What are the key properties of 5,6-dihydroxy-5-(hydroxymethyl)dodecane-4,7-dione?
5,6-dihydroxy-5-(hydroxymethyl)dodecane-4,7-dione has a molecular weight of 260.33 g/mol, XLogP of 0.59, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-dihydroxy-5-(hydroxymethyl)dodecane-4,7-dione is sourced from PubChem (CID 18920785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).