ethyl 8-(difluoromethyl)-1,4-dioxaspiro[4.5]decane-8-carboxylate

C12H18F2O4 — CID 166771857

IUPACethyl 8-(difluoromethyl)-1,4-dioxaspiro[4.5]decane-8-carboxylate
SMILESCCOC(=O)C1(C(F)F)CCC2(CC1)OCCO2
InChIInChI=1S/C12H18F2O4/c1-2-16-10(15)11(9(13)14)3-5-12(6-4-11)17-7-8-18-12/h9H,2-8H2,1H3
InChIKeySAOCSBMTQFQOFY-UHFFFAOYSA-N
MW264.27 g/mol
LogP2.12
Rot. Bonds3

About ethyl 8-(difluoromethyl)-1,4-dioxaspiro[4.5]decane-8-carboxylate

ethyl 8-(difluoromethyl)-1,4-dioxaspiro[4.5]decane-8-carboxylate (PubChem CID 166771857) has the molecular formula C12H18F2O4 and a molecular weight of 264.27 g/mol. Its IUPAC name is ethyl 8-(difluoromethyl)-1,4-dioxaspiro[4.5]decane-8-carboxylate.

Molecular Properties

Compound Nameethyl 8-(difluoromethyl)-1,4-dioxaspiro[4.5]decane-8-carboxylate
PubChem CID166771857
Molecular FormulaC12H18F2O4
Molecular Weight264.27 g/mol
Exact Mass264.12
IUPAC Nameethyl 8-(difluoromethyl)-1,4-dioxaspiro[4.5]decane-8-carboxylate
SMILESCCOC(=O)C1(C(F)F)CCC2(CC1)OCCO2
InChIInChI=1S/C12H18F2O4/c1-2-16-10(15)11(9(13)14)3-5-12(6-4-11)17-7-8-18-12/h9H,2-8H2,1H3
InChIKeySAOCSBMTQFQOFY-UHFFFAOYSA-N
XLogP2.12
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.27
LogP ≤ 52.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 8-(difluoromethyl)-1,4-dioxaspiro[4.5]decane-8-carboxylate?
The IUPAC name of ethyl 8-(difluoromethyl)-1,4-dioxaspiro[4.5]decane-8-carboxylate (CID 166771857) is ethyl 8-(difluoromethyl)-1,4-dioxaspiro[4.5]decane-8-carboxylate.
What is the SMILES notation for ethyl 8-(difluoromethyl)-1,4-dioxaspiro[4.5]decane-8-carboxylate?
The canonical SMILES for ethyl 8-(difluoromethyl)-1,4-dioxaspiro[4.5]decane-8-carboxylate is CCOC(=O)C1(C(F)F)CCC2(CC1)OCCO2.
What is the InChIKey of ethyl 8-(difluoromethyl)-1,4-dioxaspiro[4.5]decane-8-carboxylate?
The InChIKey is SAOCSBMTQFQOFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18F2O4/c1-2-16-10(15)11(9(13)14)3-5-12(6-4-11)17-7-8-18-12/h9H,2-8H2,1H3.
What are the key properties of ethyl 8-(difluoromethyl)-1,4-dioxaspiro[4.5]decane-8-carboxylate?
ethyl 8-(difluoromethyl)-1,4-dioxaspiro[4.5]decane-8-carboxylate has a molecular weight of 264.27 g/mol, XLogP of 2.12, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 8-(difluoromethyl)-1,4-dioxaspiro[4.5]decane-8-carboxylate is sourced from PubChem (CID 166771857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).