ethyl 1-(1,2,2-trichloroethenyl)spiro[2.5]octane-2-carboxylate

C13H17Cl3O2 — CID 13477514

IUPACethyl 1-(1,2,2-trichloroethenyl)spiro[2.5]octane-2-carboxylate
SMILESCCOC(=O)C1C(C(Cl)=C(Cl)Cl)C12CCCCC2
InChIInChI=1S/C13H17Cl3O2/c1-2-18-12(17)9-8(10(14)11(15)16)13(9)6-4-3-5-7-13/h8-9H,2-7H2,1H3
InChIKeyUUUSHISZSVHDBH-UHFFFAOYSA-N
MW311.64 g/mol
LogP4.63
Rot. Bonds3

About ethyl 1-(1,2,2-trichloroethenyl)spiro[2.5]octane-2-carboxylate

ethyl 1-(1,2,2-trichloroethenyl)spiro[2.5]octane-2-carboxylate (PubChem CID 13477514) has the molecular formula C13H17Cl3O2 and a molecular weight of 311.64 g/mol. Its IUPAC name is ethyl 1-(1,2,2-trichloroethenyl)spiro[2.5]octane-2-carboxylate.

Molecular Properties

Compound Nameethyl 1-(1,2,2-trichloroethenyl)spiro[2.5]octane-2-carboxylate
PubChem CID13477514
Molecular FormulaC13H17Cl3O2
Molecular Weight311.64 g/mol
Exact Mass310.03
IUPAC Nameethyl 1-(1,2,2-trichloroethenyl)spiro[2.5]octane-2-carboxylate
SMILESCCOC(=O)C1C(C(Cl)=C(Cl)Cl)C12CCCCC2
InChIInChI=1S/C13H17Cl3O2/c1-2-18-12(17)9-8(10(14)11(15)16)13(9)6-4-3-5-7-13/h8-9H,2-7H2,1H3
InChIKeyUUUSHISZSVHDBH-UHFFFAOYSA-N
XLogP4.63
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.64
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-(1,2,2-trichloroethenyl)spiro[2.5]octane-2-carboxylate?
The IUPAC name of ethyl 1-(1,2,2-trichloroethenyl)spiro[2.5]octane-2-carboxylate (CID 13477514) is ethyl 1-(1,2,2-trichloroethenyl)spiro[2.5]octane-2-carboxylate.
What is the SMILES notation for ethyl 1-(1,2,2-trichloroethenyl)spiro[2.5]octane-2-carboxylate?
The canonical SMILES for ethyl 1-(1,2,2-trichloroethenyl)spiro[2.5]octane-2-carboxylate is CCOC(=O)C1C(C(Cl)=C(Cl)Cl)C12CCCCC2.
What is the InChIKey of ethyl 1-(1,2,2-trichloroethenyl)spiro[2.5]octane-2-carboxylate?
The InChIKey is UUUSHISZSVHDBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17Cl3O2/c1-2-18-12(17)9-8(10(14)11(15)16)13(9)6-4-3-5-7-13/h8-9H,2-7H2,1H3.
What are the key properties of ethyl 1-(1,2,2-trichloroethenyl)spiro[2.5]octane-2-carboxylate?
ethyl 1-(1,2,2-trichloroethenyl)spiro[2.5]octane-2-carboxylate has a molecular weight of 311.64 g/mol, XLogP of 4.63, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(1,2,2-trichloroethenyl)spiro[2.5]octane-2-carboxylate is sourced from PubChem (CID 13477514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).