1-O-ethyl 2-O,3-O-dimethyl 2-hydroxy-4-oxoheptane-1,2,3-tricarboxylate

C14H22O8 — CID 139984185

IUPAC1-O-ethyl 2-O,3-O-dimethyl 2-hydroxy-4-oxoheptane-1,2,3-tricarboxylate
SMILESCCCC(=O)C(C(=O)OC)C(O)(CC(=O)OCC)C(=O)OC
InChIInChI=1S/C14H22O8/c1-5-7-9(15)11(12(17)20-3)14(19,13(18)21-4)8-10(16)22-6-2/h11,19H,5-8H2,1-4H3
InChIKeyWLMXLTLYRAVSND-UHFFFAOYSA-N
MW318.32 g/mol
LogP0.00
Rot. Bonds9

About 1-O-ethyl 2-O,3-O-dimethyl 2-hydroxy-4-oxoheptane-1,2,3-tricarboxylate

1-O-ethyl 2-O,3-O-dimethyl 2-hydroxy-4-oxoheptane-1,2,3-tricarboxylate (PubChem CID 139984185) has the molecular formula C14H22O8 and a molecular weight of 318.32 g/mol. Its IUPAC name is 1-O-ethyl 2-O,3-O-dimethyl 2-hydroxy-4-oxoheptane-1,2,3-tricarboxylate.

Molecular Properties

Compound Name1-O-ethyl 2-O,3-O-dimethyl 2-hydroxy-4-oxoheptane-1,2,3-tricarboxylate
PubChem CID139984185
Molecular FormulaC14H22O8
Molecular Weight318.32 g/mol
Exact Mass318.13
IUPAC Name1-O-ethyl 2-O,3-O-dimethyl 2-hydroxy-4-oxoheptane-1,2,3-tricarboxylate
SMILESCCCC(=O)C(C(=O)OC)C(O)(CC(=O)OCC)C(=O)OC
InChIInChI=1S/C14H22O8/c1-5-7-9(15)11(12(17)20-3)14(19,13(18)21-4)8-10(16)22-6-2/h11,19H,5-8H2,1-4H3
InChIKeyWLMXLTLYRAVSND-UHFFFAOYSA-N
XLogP0.00
TPSA116.20 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.32
LogP ≤ 50.00
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 2-hydroxy-4-oxohenicosane-1,2,3-tricarboxylate
CID 141498969
trimethyl 2-hydroxy-5,5-dimethyl-4-oxohexane-1,2,3-tricarboxylate
CID 176655531
triethyl 2-hydroxy-4-(4-methylphenyl)-4-oxobutane-1,2,3-tricarboxylate
CID 141498937
tributyl 2-hydroxy-4-oxoheptadecane-1,2,3-tricarboxylate
CID 141498959
tributyl 2-hydroxy-4-oxotricosane-1,2,3-tricarboxylate
CID 141498942
trimethyl (2S,3R)-2-hydroxybutane-1,2,3-tricarboxylate
CID 12898019
ethyl 3-chloro-4-oxoheptanoate
CID 19735617
diethyl 3-butanoylpentanedioate
CID 176850619
(2S,3R)-2,3-dihydroxy-5-methoxy-3-methoxycarbonyl-5-oxopentanoic acid
CID 101406945
triethyl 2-hydroxypropane-1,2,3-tricarboxylate
CID 6506
triethyl 4-(4-chlorophenyl)-2-hydroxy-4-oxobutane-1,2,3-tricarboxylate
CID 141498975
dimethyl 2-hydroxy-2-propan-2-ylbutanedioate
CID 3016407

Frequently Asked Questions

What is the IUPAC name of 1-O-ethyl 2-O,3-O-dimethyl 2-hydroxy-4-oxoheptane-1,2,3-tricarboxylate?
The IUPAC name of 1-O-ethyl 2-O,3-O-dimethyl 2-hydroxy-4-oxoheptane-1,2,3-tricarboxylate (CID 139984185) is 1-O-ethyl 2-O,3-O-dimethyl 2-hydroxy-4-oxoheptane-1,2,3-tricarboxylate.
What is the SMILES notation for 1-O-ethyl 2-O,3-O-dimethyl 2-hydroxy-4-oxoheptane-1,2,3-tricarboxylate?
The canonical SMILES for 1-O-ethyl 2-O,3-O-dimethyl 2-hydroxy-4-oxoheptane-1,2,3-tricarboxylate is CCCC(=O)C(C(=O)OC)C(O)(CC(=O)OCC)C(=O)OC.
What is the InChIKey of 1-O-ethyl 2-O,3-O-dimethyl 2-hydroxy-4-oxoheptane-1,2,3-tricarboxylate?
The InChIKey is WLMXLTLYRAVSND-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22O8/c1-5-7-9(15)11(12(17)20-3)14(19,13(18)21-4)8-10(16)22-6-2/h11,19H,5-8H2,1-4H3.
What are the key properties of 1-O-ethyl 2-O,3-O-dimethyl 2-hydroxy-4-oxoheptane-1,2,3-tricarboxylate?
1-O-ethyl 2-O,3-O-dimethyl 2-hydroxy-4-oxoheptane-1,2,3-tricarboxylate has a molecular weight of 318.32 g/mol, XLogP of 0.00, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-ethyl 2-O,3-O-dimethyl 2-hydroxy-4-oxoheptane-1,2,3-tricarboxylate is sourced from PubChem (CID 139984185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).