trimethyl 2-hydroxy-5,5-dimethyl-4-oxohexane-1,2,3-tricarboxylate

C14H22O8 — CID 176655531

IUPACtrimethyl 2-hydroxy-5,5-dimethyl-4-oxohexane-1,2,3-tricarboxylate
SMILESCOC(=O)CC(O)(C(=O)OC)C(C(=O)OC)C(=O)C(C)(C)C
InChIInChI=1S/C14H22O8/c1-13(2,3)10(16)9(11(17)21-5)14(19,12(18)22-6)7-8(15)20-4/h9,19H,7H2,1-6H3
InChIKeyKIDAXMXDRURVLK-UHFFFAOYSA-N
MW318.32 g/mol
LogP-0.14
Rot. Bonds6

About trimethyl 2-hydroxy-5,5-dimethyl-4-oxohexane-1,2,3-tricarboxylate

trimethyl 2-hydroxy-5,5-dimethyl-4-oxohexane-1,2,3-tricarboxylate (PubChem CID 176655531) has the molecular formula C14H22O8 and a molecular weight of 318.32 g/mol. Its IUPAC name is trimethyl 2-hydroxy-5,5-dimethyl-4-oxohexane-1,2,3-tricarboxylate.

Molecular Properties

Compound Nametrimethyl 2-hydroxy-5,5-dimethyl-4-oxohexane-1,2,3-tricarboxylate
PubChem CID176655531
Molecular FormulaC14H22O8
Molecular Weight318.32 g/mol
Exact Mass318.13
IUPAC Nametrimethyl 2-hydroxy-5,5-dimethyl-4-oxohexane-1,2,3-tricarboxylate
SMILESCOC(=O)CC(O)(C(=O)OC)C(C(=O)OC)C(=O)C(C)(C)C
InChIInChI=1S/C14H22O8/c1-13(2,3)10(16)9(11(17)21-5)14(19,12(18)22-6)7-8(15)20-4/h9,19H,7H2,1-6H3
InChIKeyKIDAXMXDRURVLK-UHFFFAOYSA-N
XLogP-0.14
TPSA116.20 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.32
LogP ≤ 5-0.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

trimethyl (2S,3R)-2-hydroxybutane-1,2,3-tricarboxylate
CID 12898019
trimethyl 2-hydroxy-4-oxohenicosane-1,2,3-tricarboxylate
CID 141498969
dimethyl 2-hydroxy-2-propan-2-ylbutanedioate
CID 3016407
dimethyl (2S)-2-hydroxy-2-propan-2-ylbutanedioate
CID 71430128
(2S,3R)-2,3-dihydroxy-5-methoxy-3-methoxycarbonyl-5-oxopentanoic acid
CID 101406945
1-O-ethyl 2-O,3-O-dimethyl 2-hydroxy-4-oxoheptane-1,2,3-tricarboxylate
CID 139984185
dimethyl 2-acetyl-2-methylbutanedioate
CID 131852792
4-O-(2,2-dimethylpropanoyloxymethyl) 1-O-methyl butanedioate
CID 90092628
dimethyl 2-(2,2-dimethylpropanoyl)pentanedioate
CID 71567746
methyl 2,3-dimethylbutanoate;methyl 2,2-dimethylpropanoate
CID 54322958
methyl (3S)-3-hydroxy-5,5-dimethyl-4-oxohexanoate
CID 155654765
dimethyl 2-(2,2-dimethylpropanoyl)-4,4-dimethyl-5-oxoheptanedioate
CID 90874854

Frequently Asked Questions

What is the IUPAC name of trimethyl 2-hydroxy-5,5-dimethyl-4-oxohexane-1,2,3-tricarboxylate?
The IUPAC name of trimethyl 2-hydroxy-5,5-dimethyl-4-oxohexane-1,2,3-tricarboxylate (CID 176655531) is trimethyl 2-hydroxy-5,5-dimethyl-4-oxohexane-1,2,3-tricarboxylate.
What is the SMILES notation for trimethyl 2-hydroxy-5,5-dimethyl-4-oxohexane-1,2,3-tricarboxylate?
The canonical SMILES for trimethyl 2-hydroxy-5,5-dimethyl-4-oxohexane-1,2,3-tricarboxylate is COC(=O)CC(O)(C(=O)OC)C(C(=O)OC)C(=O)C(C)(C)C.
What is the InChIKey of trimethyl 2-hydroxy-5,5-dimethyl-4-oxohexane-1,2,3-tricarboxylate?
The InChIKey is KIDAXMXDRURVLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22O8/c1-13(2,3)10(16)9(11(17)21-5)14(19,12(18)22-6)7-8(15)20-4/h9,19H,7H2,1-6H3.
What are the key properties of trimethyl 2-hydroxy-5,5-dimethyl-4-oxohexane-1,2,3-tricarboxylate?
trimethyl 2-hydroxy-5,5-dimethyl-4-oxohexane-1,2,3-tricarboxylate has a molecular weight of 318.32 g/mol, XLogP of -0.14, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for trimethyl 2-hydroxy-5,5-dimethyl-4-oxohexane-1,2,3-tricarboxylate is sourced from PubChem (CID 176655531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).