1-ethoxycarbonyl-2,2-dimethylcyclopropane-1-carboxylic acid

C9H14O4 — CID 25198090

IUPAC1-ethoxycarbonyl-2,2-dimethylcyclopropane-1-carboxylic acid
SMILESCCOC(=O)C1(C(=O)O)CC1(C)C
InChIInChI=1S/C9H14O4/c1-4-13-7(12)9(6(10)11)5-8(9,2)3/h4-5H2,1-3H3,(H,10,11)
InChIKeyBNESMMDYENMHDL-UHFFFAOYSA-N
MW186.21 g/mol
LogP1.05
Rot. Bonds3

About 1-ethoxycarbonyl-2,2-dimethylcyclopropane-1-carboxylic acid

1-ethoxycarbonyl-2,2-dimethylcyclopropane-1-carboxylic acid (PubChem CID 25198090) has the molecular formula C9H14O4 and a molecular weight of 186.21 g/mol. Its IUPAC name is 1-ethoxycarbonyl-2,2-dimethylcyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-ethoxycarbonyl-2,2-dimethylcyclopropane-1-carboxylic acid
PubChem CID25198090
Molecular FormulaC9H14O4
Molecular Weight186.21 g/mol
Exact Mass186.09
IUPAC Name1-ethoxycarbonyl-2,2-dimethylcyclopropane-1-carboxylic acid
SMILESCCOC(=O)C1(C(=O)O)CC1(C)C
InChIInChI=1S/C9H14O4/c1-4-13-7(12)9(6(10)11)5-8(9,2)3/h4-5H2,1-3H3,(H,10,11)
InChIKeyBNESMMDYENMHDL-UHFFFAOYSA-N
XLogP1.05
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.21
LogP ≤ 51.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-ethoxycarbonyl-2,2-dimethylcyclopropane-1-carboxylic acid?
The IUPAC name of 1-ethoxycarbonyl-2,2-dimethylcyclopropane-1-carboxylic acid (CID 25198090) is 1-ethoxycarbonyl-2,2-dimethylcyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-ethoxycarbonyl-2,2-dimethylcyclopropane-1-carboxylic acid?
The canonical SMILES for 1-ethoxycarbonyl-2,2-dimethylcyclopropane-1-carboxylic acid is CCOC(=O)C1(C(=O)O)CC1(C)C.
What is the InChIKey of 1-ethoxycarbonyl-2,2-dimethylcyclopropane-1-carboxylic acid?
The InChIKey is BNESMMDYENMHDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O4/c1-4-13-7(12)9(6(10)11)5-8(9,2)3/h4-5H2,1-3H3,(H,10,11).
What are the key properties of 1-ethoxycarbonyl-2,2-dimethylcyclopropane-1-carboxylic acid?
1-ethoxycarbonyl-2,2-dimethylcyclopropane-1-carboxylic acid has a molecular weight of 186.21 g/mol, XLogP of 1.05, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethoxycarbonyl-2,2-dimethylcyclopropane-1-carboxylic acid is sourced from PubChem (CID 25198090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).