7,8-dihydroxy-7-(hydroxymethyl)tetradecane-6,9-dione

C15H28O5 — CID 21462249

IUPAC7,8-dihydroxy-7-(hydroxymethyl)tetradecane-6,9-dione
SMILESCCCCCC(=O)C(O)C(O)(CO)C(=O)CCCCC
InChIInChI=1S/C15H28O5/c1-3-5-7-9-12(17)14(19)15(20,11-16)13(18)10-8-6-4-2/h14,16,19-20H,3-11H2,1-2H3
InChIKeyCPPRHJDIPKVMKA-UHFFFAOYSA-N
MW288.38 g/mol
LogP1.37
Rot. Bonds12

About 7,8-dihydroxy-7-(hydroxymethyl)tetradecane-6,9-dione

7,8-dihydroxy-7-(hydroxymethyl)tetradecane-6,9-dione (PubChem CID 21462249) has the molecular formula C15H28O5 and a molecular weight of 288.38 g/mol. Its IUPAC name is 7,8-dihydroxy-7-(hydroxymethyl)tetradecane-6,9-dione.

Molecular Properties

Compound Name7,8-dihydroxy-7-(hydroxymethyl)tetradecane-6,9-dione
PubChem CID21462249
Molecular FormulaC15H28O5
Molecular Weight288.38 g/mol
Exact Mass288.19
IUPAC Name7,8-dihydroxy-7-(hydroxymethyl)tetradecane-6,9-dione
SMILESCCCCCC(=O)C(O)C(O)(CO)C(=O)CCCCC
InChIInChI=1S/C15H28O5/c1-3-5-7-9-12(17)14(19)15(20,11-16)13(18)10-8-6-4-2/h14,16,19-20H,3-11H2,1-2H3
InChIKeyCPPRHJDIPKVMKA-UHFFFAOYSA-N
XLogP1.37
TPSA94.83 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.38
LogP ≤ 51.37
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

9,10-dihydroxy-10-(hydroxymethyl)dotriacontane-8,11-dione;9,10-dihydroxy-10-(hydroxymethyl)triacontane-8,11-dione
CID 88609250
5,6-dihydroxy-5-(hydroxymethyl)dodecane-4,7-dione
CID 18920785
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
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
8-heptanoyl-8,9,10-trihydroxyheptadecane-7,11-dione
CID 153455819

Frequently Asked Questions

What is the IUPAC name of 7,8-dihydroxy-7-(hydroxymethyl)tetradecane-6,9-dione?
The IUPAC name of 7,8-dihydroxy-7-(hydroxymethyl)tetradecane-6,9-dione (CID 21462249) is 7,8-dihydroxy-7-(hydroxymethyl)tetradecane-6,9-dione.
What is the SMILES notation for 7,8-dihydroxy-7-(hydroxymethyl)tetradecane-6,9-dione?
The canonical SMILES for 7,8-dihydroxy-7-(hydroxymethyl)tetradecane-6,9-dione is CCCCCC(=O)C(O)C(O)(CO)C(=O)CCCCC.
What is the InChIKey of 7,8-dihydroxy-7-(hydroxymethyl)tetradecane-6,9-dione?
The InChIKey is CPPRHJDIPKVMKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28O5/c1-3-5-7-9-12(17)14(19)15(20,11-16)13(18)10-8-6-4-2/h14,16,19-20H,3-11H2,1-2H3.
What are the key properties of 7,8-dihydroxy-7-(hydroxymethyl)tetradecane-6,9-dione?
7,8-dihydroxy-7-(hydroxymethyl)tetradecane-6,9-dione has a molecular weight of 288.38 g/mol, XLogP of 1.37, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7,8-dihydroxy-7-(hydroxymethyl)tetradecane-6,9-dione is sourced from PubChem (CID 21462249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).