7-hydroxy-5,5-bis(3-oxobutanoyl)decane-2,4,6,9-tetrone

C18H22O9 — CID 57313895

IUPAC7-hydroxy-5,5-bis(3-oxobutanoyl)decane-2,4,6,9-tetrone
SMILESCC(=O)CC(=O)C(C(=O)CC(C)=O)(C(=O)CC(C)=O)C(=O)C(O)CC(C)=O
InChIInChI=1S/C18H22O9/c1-9(19)5-13(23)17(27)18(14(24)6-10(2)20,15(25)7-11(3)21)16(26)8-12(4)22/h13,23H,5-8H2,1-4H3
InChIKeyIIZOINMGWGOWAB-UHFFFAOYSA-N
MW382.37 g/mol
LogP-0.47
Rot. Bonds13

About 7-hydroxy-5,5-bis(3-oxobutanoyl)decane-2,4,6,9-tetrone

7-hydroxy-5,5-bis(3-oxobutanoyl)decane-2,4,6,9-tetrone (PubChem CID 57313895) has the molecular formula C18H22O9 and a molecular weight of 382.37 g/mol. Its IUPAC name is 7-hydroxy-5,5-bis(3-oxobutanoyl)decane-2,4,6,9-tetrone.

Molecular Properties

Compound Name7-hydroxy-5,5-bis(3-oxobutanoyl)decane-2,4,6,9-tetrone
PubChem CID57313895
Molecular FormulaC18H22O9
Molecular Weight382.37 g/mol
Exact Mass382.13
IUPAC Name7-hydroxy-5,5-bis(3-oxobutanoyl)decane-2,4,6,9-tetrone
SMILESCC(=O)CC(=O)C(C(=O)CC(C)=O)(C(=O)CC(C)=O)C(=O)C(O)CC(C)=O
InChIInChI=1S/C18H22O9/c1-9(19)5-13(23)17(27)18(14(24)6-10(2)20,15(25)7-11(3)21)16(26)8-12(4)22/h13,23H,5-8H2,1-4H3
InChIKeyIIZOINMGWGOWAB-UHFFFAOYSA-N
XLogP-0.47
TPSA156.79 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.37
LogP ≤ 5-0.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

2-hydroxy-4-oxopentanamide
CID 54002232
tert-butyl (2R)-2-hydroxy-4-oxopentanoate
CID 122681724
Lithium pentane-2,4-dione
CID 86735745
bis(pentane-2,4-dione);propan-2-ol;titanium
CID 175367620
bis(pentane-2,4-dione);bis(propan-2-ol);zirconium
CID 157051776
pentane-2,4-dione;tris(propan-2-ol);titanium
CID 88807291
samarium;1,1,1-trifluoropentane-2,4-dione
CID 174544017
1,1,1-trifluoropentane-2,4-dione;zirconium
CID 87257091
CID 158271114
CID 158271114
5,5-dimethylhexane-2,4-dione;propan-2-one;zirconium
CID 174907853
methane;1,1,1-trifluoropentane-2,4-dione
CID 160600044
5,6-dihydroxy-5-(hydroxymethyl)-6-(3-oxobutanoyl)decane-2,4,7,9-tetrone
CID 21470344

Frequently Asked Questions

What is the IUPAC name of 7-hydroxy-5,5-bis(3-oxobutanoyl)decane-2,4,6,9-tetrone?
The IUPAC name of 7-hydroxy-5,5-bis(3-oxobutanoyl)decane-2,4,6,9-tetrone (CID 57313895) is 7-hydroxy-5,5-bis(3-oxobutanoyl)decane-2,4,6,9-tetrone.
What is the SMILES notation for 7-hydroxy-5,5-bis(3-oxobutanoyl)decane-2,4,6,9-tetrone?
The canonical SMILES for 7-hydroxy-5,5-bis(3-oxobutanoyl)decane-2,4,6,9-tetrone is CC(=O)CC(=O)C(C(=O)CC(C)=O)(C(=O)CC(C)=O)C(=O)C(O)CC(C)=O.
What is the InChIKey of 7-hydroxy-5,5-bis(3-oxobutanoyl)decane-2,4,6,9-tetrone?
The InChIKey is IIZOINMGWGOWAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22O9/c1-9(19)5-13(23)17(27)18(14(24)6-10(2)20,15(25)7-11(3)21)16(26)8-12(4)22/h13,23H,5-8H2,1-4H3.
What are the key properties of 7-hydroxy-5,5-bis(3-oxobutanoyl)decane-2,4,6,9-tetrone?
7-hydroxy-5,5-bis(3-oxobutanoyl)decane-2,4,6,9-tetrone has a molecular weight of 382.37 g/mol, XLogP of -0.47, 13 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-hydroxy-5,5-bis(3-oxobutanoyl)decane-2,4,6,9-tetrone is sourced from PubChem (CID 57313895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).