4-acetyl-4-ethoxycarbonylheptanedioic acid

C12H18O7 — CID 2776054

IUPAC4-acetyl-4-ethoxycarbonylheptanedioic acid
SMILESCCOC(=O)C(CCC(=O)O)(CCC(=O)O)C(C)=O
InChIInChI=1S/C12H18O7/c1-3-19-11(18)12(8(2)13,6-4-9(14)15)7-5-10(16)17/h3-7H2,1-2H3,(H,14,15)(H,16,17)
InChIKeyOYYWSHUPASUUHF-UHFFFAOYSA-N
MW274.27 g/mol
LogP0.85
Rot. Bonds9

About 4-acetyl-4-ethoxycarbonylheptanedioic acid

4-acetyl-4-ethoxycarbonylheptanedioic acid (PubChem CID 2776054) has the molecular formula C12H18O7 and a molecular weight of 274.27 g/mol. Its IUPAC name is 4-acetyl-4-ethoxycarbonylheptanedioic acid.

Molecular Properties

Compound Name4-acetyl-4-ethoxycarbonylheptanedioic acid
PubChem CID2776054
Molecular FormulaC12H18O7
Molecular Weight274.27 g/mol
Exact Mass274.11
IUPAC Name4-acetyl-4-ethoxycarbonylheptanedioic acid
SMILESCCOC(=O)C(CCC(=O)O)(CCC(=O)O)C(C)=O
InChIInChI=1S/C12H18O7/c1-3-19-11(18)12(8(2)13,6-4-9(14)15)7-5-10(16)17/h3-7H2,1-2H3,(H,14,15)(H,16,17)
InChIKeyOYYWSHUPASUUHF-UHFFFAOYSA-N
XLogP0.85
TPSA117.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.27
LogP ≤ 50.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4,4-Bis-ethoxycarbonyl-heptanedioic acid
CID 1798255
1,1-Diethyl 4-oxocyclohexane-1,1-dicarboxylate
CID 2776071
Ethyl 1-(3-ethoxy-3-oxopropyl)-2-oxocyclopentane-1-carboxylate
CID 371775
Ethyl 2-oxo-1-(3-oxobutyl)cyclohexane-1-carboxylate
CID 301504
Ethyl 1-acetyl-4-oxocyclohexane-1-carboxylate
CID 12522245
1,3,3,5-Pentanetetracarboxylic acid, 3,3-diethyl 1,5-dimethyl ester
CID 300064
Ethyl 2-acetyl-2-methyl-5-oxohexanoate
CID 10910891
Diethyl 2,4-diacetylpentanedioate
CID 13586539
Ethyl 1-(3-ethoxy-3-oxopropyl)-2-oxocyclohexanecarboxylate
CID 371783
1-(Ethoxymethyl)-4-oxocyclohexane-1-carboxylic acid
CID 165658789
2-Acetyl-2-methylpentanedioic acid, 1-ethyl ester 5-methyl ester
CID 575226
1-O-ethyl 3-O,3-O-dimethyl heptane-1,3,3-tricarboxylate
CID 86073835

Frequently Asked Questions

What is the IUPAC name of 4-acetyl-4-ethoxycarbonylheptanedioic acid?
The IUPAC name of 4-acetyl-4-ethoxycarbonylheptanedioic acid (CID 2776054) is 4-acetyl-4-ethoxycarbonylheptanedioic acid.
What is the SMILES notation for 4-acetyl-4-ethoxycarbonylheptanedioic acid?
The canonical SMILES for 4-acetyl-4-ethoxycarbonylheptanedioic acid is CCOC(=O)C(CCC(=O)O)(CCC(=O)O)C(C)=O.
What is the InChIKey of 4-acetyl-4-ethoxycarbonylheptanedioic acid?
The InChIKey is OYYWSHUPASUUHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O7/c1-3-19-11(18)12(8(2)13,6-4-9(14)15)7-5-10(16)17/h3-7H2,1-2H3,(H,14,15)(H,16,17).
What are the key properties of 4-acetyl-4-ethoxycarbonylheptanedioic acid?
4-acetyl-4-ethoxycarbonylheptanedioic acid has a molecular weight of 274.27 g/mol, XLogP of 0.85, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetyl-4-ethoxycarbonylheptanedioic acid is sourced from PubChem (CID 2776054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).