1-ethoxycarbonyl-2,2-dimethylcyclopropane-1-carboxylate

C9H13O4- — CID 71406242

IUPAC1-ethoxycarbonyl-2,2-dimethylcyclopropane-1-carboxylate
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)/p-1
InChIKeyBNESMMDYENMHDL-UHFFFAOYSA-M
MW185.20 g/mol
LogP-0.28
Rot. Bonds3

About 1-ethoxycarbonyl-2,2-dimethylcyclopropane-1-carboxylate

1-ethoxycarbonyl-2,2-dimethylcyclopropane-1-carboxylate (PubChem CID 71406242) has the molecular formula C9H13O4- and a molecular weight of 185.20 g/mol. Its IUPAC name is 1-ethoxycarbonyl-2,2-dimethylcyclopropane-1-carboxylate.

Molecular Properties

Compound Name1-ethoxycarbonyl-2,2-dimethylcyclopropane-1-carboxylate
PubChem CID71406242
Molecular FormulaC9H13O4-
Molecular Weight185.20 g/mol
Exact Mass185.08
IUPAC Name1-ethoxycarbonyl-2,2-dimethylcyclopropane-1-carboxylate
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)/p-1
InChIKeyBNESMMDYENMHDL-UHFFFAOYSA-M
XLogP-0.28
TPSA66.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.20
LogP ≤ 5-0.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

diethyl 2,2-dimethylcyclopentane-1,1-dicarboxylate
CID 135041560
diethyl 2-ethenyl-2-methylcyclopropane-1,1-dicarboxylate
CID 14113984
ethyl 2,2-dimethyl-1-(phenylcarbamoyl)cyclopropane-1-carboxylate
CID 11529043
ethyl (1S)-2,2-difluoro-1-methylcyclopropane-1-carboxylate
CID 92980111
ethyl 3-aminobicyclo[1.1.1]pentane-1-carboxylate
CID 122237424
ethyl 1,2,6,6-tetramethyl-4-oxocyclohex-2-ene-1-carboxylate
CID 13149428
cis-ethyl (1R,2S)-2-bromo-2-iodo-1-methylcyclopropane-1-carboxylate
CID 11325057
ethyl 1-piperidin-4-ylcyclopropane-1-carboxylate;hydrochloride
CID 131964099
ethyl 8-methyltricyclo[3.2.1.03,8]octane-3-carboxylate
CID 143508275
ethyl 4-acetylpiperidine-4-carboxylate
CID 79001872
diethyl 1,2,3-trimethylcyclopentane-1,3-dicarboxylate
CID 143831911
ethyl (1S,6S)-7-methylbicyclo[4.1.0]heptane-7-carboxylate
CID 6932755

Frequently Asked Questions

What is the IUPAC name of 1-ethoxycarbonyl-2,2-dimethylcyclopropane-1-carboxylate?
The IUPAC name of 1-ethoxycarbonyl-2,2-dimethylcyclopropane-1-carboxylate (CID 71406242) is 1-ethoxycarbonyl-2,2-dimethylcyclopropane-1-carboxylate.
What is the SMILES notation for 1-ethoxycarbonyl-2,2-dimethylcyclopropane-1-carboxylate?
The canonical SMILES for 1-ethoxycarbonyl-2,2-dimethylcyclopropane-1-carboxylate is CCOC(=O)C1(C(=O)[O-])CC1(C)C.
What is the InChIKey of 1-ethoxycarbonyl-2,2-dimethylcyclopropane-1-carboxylate?
The InChIKey is BNESMMDYENMHDL-UHFFFAOYSA-M. 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)/p-1.
What are the key properties of 1-ethoxycarbonyl-2,2-dimethylcyclopropane-1-carboxylate?
1-ethoxycarbonyl-2,2-dimethylcyclopropane-1-carboxylate has a molecular weight of 185.20 g/mol, XLogP of -0.28, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethoxycarbonyl-2,2-dimethylcyclopropane-1-carboxylate is sourced from PubChem (CID 71406242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).