ethyl 3-(2,2-dichloro-3-methylcyclopropyl)prop-2-enoate

C9H12Cl2O2 — CID 74038669

IUPACethyl 3-(2,2-dichloro-3-methylcyclopropyl)prop-2-enoate
SMILESCCOC(=O)C=CC1C(C)C1(Cl)Cl
InChIInChI=1S/C9H12Cl2O2/c1-3-13-8(12)5-4-7-6(2)9(7,10)11/h4-7H,3H2,1-2H3
InChIKeyDWDPLBSPBOQWSB-UHFFFAOYSA-N
MW223.10 g/mol
LogP2.55
Rot. Bonds3

About ethyl 3-(2,2-dichloro-3-methylcyclopropyl)prop-2-enoate

ethyl 3-(2,2-dichloro-3-methylcyclopropyl)prop-2-enoate (PubChem CID 74038669) has the molecular formula C9H12Cl2O2 and a molecular weight of 223.10 g/mol. Its IUPAC name is ethyl 3-(2,2-dichloro-3-methylcyclopropyl)prop-2-enoate.

Molecular Properties

Compound Nameethyl 3-(2,2-dichloro-3-methylcyclopropyl)prop-2-enoate
PubChem CID74038669
Molecular FormulaC9H12Cl2O2
Molecular Weight223.10 g/mol
Exact Mass222.02
IUPAC Nameethyl 3-(2,2-dichloro-3-methylcyclopropyl)prop-2-enoate
SMILESCCOC(=O)C=CC1C(C)C1(Cl)Cl
InChIInChI=1S/C9H12Cl2O2/c1-3-13-8(12)5-4-7-6(2)9(7,10)11/h4-7H,3H2,1-2H3
InChIKeyDWDPLBSPBOQWSB-UHFFFAOYSA-N
XLogP2.55
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.10
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-(2,2-dichloro-3-methylcyclopropyl)prop-2-enoate?
The IUPAC name of ethyl 3-(2,2-dichloro-3-methylcyclopropyl)prop-2-enoate (CID 74038669) is ethyl 3-(2,2-dichloro-3-methylcyclopropyl)prop-2-enoate.
What is the SMILES notation for ethyl 3-(2,2-dichloro-3-methylcyclopropyl)prop-2-enoate?
The canonical SMILES for ethyl 3-(2,2-dichloro-3-methylcyclopropyl)prop-2-enoate is CCOC(=O)C=CC1C(C)C1(Cl)Cl.
What is the InChIKey of ethyl 3-(2,2-dichloro-3-methylcyclopropyl)prop-2-enoate?
The InChIKey is DWDPLBSPBOQWSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12Cl2O2/c1-3-13-8(12)5-4-7-6(2)9(7,10)11/h4-7H,3H2,1-2H3.
What are the key properties of ethyl 3-(2,2-dichloro-3-methylcyclopropyl)prop-2-enoate?
ethyl 3-(2,2-dichloro-3-methylcyclopropyl)prop-2-enoate has a molecular weight of 223.10 g/mol, XLogP of 2.55, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(2,2-dichloro-3-methylcyclopropyl)prop-2-enoate is sourced from PubChem (CID 74038669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).