3-[(E)-2-chloro-3-ethoxy-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate

C11H14ClO4- — CID 19907288

IUPAC3-[(E)-2-chloro-3-ethoxy-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate
SMILESCCOC(=O)/C(Cl)=C\C1C(C(=O)[O-])C1(C)C
InChIInChI=1S/C11H15ClO4/c1-4-16-10(15)7(12)5-6-8(9(13)14)11(6,2)3/h5-6,8H,4H2,1-3H3,(H,13,14)/p-1/b7-5+
InChIKeyOBFQPJFNNVALEC-FNORWQNLSA-M
MW245.68 g/mol
LogP0.69
Rot. Bonds4

About 3-[(E)-2-chloro-3-ethoxy-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate

3-[(E)-2-chloro-3-ethoxy-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate (PubChem CID 19907288) has the molecular formula C11H14ClO4- and a molecular weight of 245.68 g/mol. Its IUPAC name is 3-[(E)-2-chloro-3-ethoxy-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate.

Molecular Properties

Compound Name3-[(E)-2-chloro-3-ethoxy-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate
PubChem CID19907288
Molecular FormulaC11H14ClO4-
Molecular Weight245.68 g/mol
Exact Mass245.06
IUPAC Name3-[(E)-2-chloro-3-ethoxy-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate
SMILESCCOC(=O)/C(Cl)=C\C1C(C(=O)[O-])C1(C)C
InChIInChI=1S/C11H15ClO4/c1-4-16-10(15)7(12)5-6-8(9(13)14)11(6,2)3/h5-6,8H,4H2,1-3H3,(H,13,14)/p-1/b7-5+
InChIKeyOBFQPJFNNVALEC-FNORWQNLSA-M
XLogP0.69
TPSA66.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.68
LogP ≤ 50.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-[(E)-2-chloro-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate
CID 21274108
trans-(1S,3S)-3-[(E)-2-chloro-3-oxo-3-propoxyprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 152750559
sodium cis-(1R,3S)-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate
CID 158637664
ethyl (E)-3-[(1S,3R)-3-carbonochloridoyl-2,2-dimethylcyclopropyl]-2-fluoroprop-2-enoate
CID 15017051
trans-[2,3,5,6-tetrafluoro-4-(hydroxymethyl)phenyl]methyl (1S,3S)-3-(2-chloro-3-ethoxy-3-oxoprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate
CID 154207375
ethyl 3-(2-chloroprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate
CID 139939004
trans-ethyl (1R,3S)-3-[(E)-3-ethoxy-2-methyl-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate
CID 95387021
ethyl 3-[(E)-2-chloro-2-fluoroethenyl]-2,2-dimethylcyclopropane-1-carboxylate
CID 23078061
trans-(1S,3S)-3-(2-chloro-3,3,3-trifluoroprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate
CID 154317838
cis-(1R,3S)-3-(2-chloro-3,3,3-trifluoroprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate
CID 154081541
cis-(1R,3S)-3-(2,2-dibromoethenyl)-2,2-dimethylcyclopropane-1-carboxylate
CID 22827326
ethyl (E)-2-chloro-3-cyclopentylprop-2-enoate
CID 100936979

Frequently Asked Questions

What is the IUPAC name of 3-[(E)-2-chloro-3-ethoxy-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate?
The IUPAC name of 3-[(E)-2-chloro-3-ethoxy-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate (CID 19907288) is 3-[(E)-2-chloro-3-ethoxy-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate.
What is the SMILES notation for 3-[(E)-2-chloro-3-ethoxy-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate?
The canonical SMILES for 3-[(E)-2-chloro-3-ethoxy-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate is CCOC(=O)/C(Cl)=C\C1C(C(=O)[O-])C1(C)C.
What is the InChIKey of 3-[(E)-2-chloro-3-ethoxy-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate?
The InChIKey is OBFQPJFNNVALEC-FNORWQNLSA-M. The full InChI is InChI=1S/C11H15ClO4/c1-4-16-10(15)7(12)5-6-8(9(13)14)11(6,2)3/h5-6,8H,4H2,1-3H3,(H,13,14)/p-1/b7-5+.
What are the key properties of 3-[(E)-2-chloro-3-ethoxy-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate?
3-[(E)-2-chloro-3-ethoxy-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate has a molecular weight of 245.68 g/mol, XLogP of 0.69, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-2-chloro-3-ethoxy-3-oxoprop-1-enyl]-2,2-dimethylcyclopropane-1-carboxylate is sourced from PubChem (CID 19907288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).