4-acetyl-4-ethoxycarbonylheptanoic acid

C12H20O5 — CID 12823713

IUPAC4-acetyl-4-ethoxycarbonylheptanoic acid
SMILESCCCC(CCC(=O)O)(C(C)=O)C(=O)OCC
InChIInChI=1S/C12H20O5/c1-4-7-12(9(3)13,8-6-10(14)15)11(16)17-5-2/h4-8H2,1-3H3,(H,14,15)
InChIKeyUCHSPIHCRQKBNX-UHFFFAOYSA-N
MW244.29 g/mol
LogP1.79
Rot. Bonds8

About 4-acetyl-4-ethoxycarbonylheptanoic acid

4-acetyl-4-ethoxycarbonylheptanoic acid (PubChem CID 12823713) has the molecular formula C12H20O5 and a molecular weight of 244.29 g/mol. Its IUPAC name is 4-acetyl-4-ethoxycarbonylheptanoic acid.

Molecular Properties

Compound Name4-acetyl-4-ethoxycarbonylheptanoic acid
PubChem CID12823713
Molecular FormulaC12H20O5
Molecular Weight244.29 g/mol
Exact Mass244.13
IUPAC Name4-acetyl-4-ethoxycarbonylheptanoic acid
SMILESCCCC(CCC(=O)O)(C(C)=O)C(=O)OCC
InChIInChI=1S/C12H20O5/c1-4-7-12(9(3)13,8-6-10(14)15)11(16)17-5-2/h4-8H2,1-3H3,(H,14,15)
InChIKeyUCHSPIHCRQKBNX-UHFFFAOYSA-N
XLogP1.79
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.29
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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
4-Acetyl-4-(ethoxycarbonyl)heptanedioic acid
CID 2776054
Ethyl 2-oxo-1-(3-oxobutyl)cyclohexane-1-carboxylate
CID 301504
Ethyl 1-(3-ethoxy-3-oxopropyl)-2-oxocyclohexanecarboxylate
CID 371783
Ethyl 1-acetyl-4-oxocyclohexane-1-carboxylate
CID 12522245
1,3,3,5-Pentanetetracarboxylic acid, 3,3-diethyl 1,5-dimethyl ester
CID 300064
Diethyl 2,4-diacetylpentanedioate
CID 13586539
Ethyl 1-(3-ethoxy-1-methyl-3-oxopropyl)-2-oxocyclohexanecarboxylate
CID 371774
1-(Ethoxymethyl)-4-oxocyclohexane-1-carboxylic acid
CID 165658789
2-Acetyl-2-methylpentanedioic acid, 1-ethyl ester 5-methyl ester
CID 575226

Frequently Asked Questions

What is the IUPAC name of 4-acetyl-4-ethoxycarbonylheptanoic acid?
The IUPAC name of 4-acetyl-4-ethoxycarbonylheptanoic acid (CID 12823713) is 4-acetyl-4-ethoxycarbonylheptanoic acid.
What is the SMILES notation for 4-acetyl-4-ethoxycarbonylheptanoic acid?
The canonical SMILES for 4-acetyl-4-ethoxycarbonylheptanoic acid is CCCC(CCC(=O)O)(C(C)=O)C(=O)OCC.
What is the InChIKey of 4-acetyl-4-ethoxycarbonylheptanoic acid?
The InChIKey is UCHSPIHCRQKBNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O5/c1-4-7-12(9(3)13,8-6-10(14)15)11(16)17-5-2/h4-8H2,1-3H3,(H,14,15).
What are the key properties of 4-acetyl-4-ethoxycarbonylheptanoic acid?
4-acetyl-4-ethoxycarbonylheptanoic acid has a molecular weight of 244.29 g/mol, XLogP of 1.79, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetyl-4-ethoxycarbonylheptanoic acid is sourced from PubChem (CID 12823713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).