methyl 2-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)-5,5-difluorocyclohexene-1-carboxylate

C16H20F2O4 — CID 178021229

IUPACmethyl 2-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)-5,5-difluorocyclohexene-1-carboxylate
SMILESCOC(=O)C1=C(C2=CCC3(CC2)OCCO3)CCC(F)(F)C1
InChIInChI=1S/C16H20F2O4/c1-20-14(19)13-10-15(17,18)5-4-12(13)11-2-6-16(7-3-11)21-8-9-22-16/h2H,3-10H2,1H3
InChIKeyUCJCTCZZNWWTJY-UHFFFAOYSA-N
MW314.33 g/mol
LogP3.13
Rot. Bonds2

About methyl 2-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)-5,5-difluorocyclohexene-1-carboxylate

methyl 2-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)-5,5-difluorocyclohexene-1-carboxylate (PubChem CID 178021229) has the molecular formula C16H20F2O4 and a molecular weight of 314.33 g/mol. Its IUPAC name is methyl 2-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)-5,5-difluorocyclohexene-1-carboxylate.

Molecular Properties

Compound Namemethyl 2-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)-5,5-difluorocyclohexene-1-carboxylate
PubChem CID178021229
Molecular FormulaC16H20F2O4
Molecular Weight314.33 g/mol
Exact Mass314.13
IUPAC Namemethyl 2-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)-5,5-difluorocyclohexene-1-carboxylate
SMILESCOC(=O)C1=C(C2=CCC3(CC2)OCCO3)CCC(F)(F)C1
InChIInChI=1S/C16H20F2O4/c1-20-14(19)13-10-15(17,18)5-4-12(13)11-2-6-16(7-3-11)21-8-9-22-16/h2H,3-10H2,1H3
InChIKeyUCJCTCZZNWWTJY-UHFFFAOYSA-N
XLogP3.13
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.33
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl 2-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)-5,5-difluorocyclohexene-1-carboxylate with MolForge

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Related Compounds

5-(6,6-Difluoro-3-methylidenehept-1-en-2-yl)-6-ethenyl-2,2-dimethyl-1,3-dioxin-4-one
CID 170757043
methyl 4-[(3aR,7aS)-2,2-dimethyl-3a,7a-dihydro-1,3-benzodioxol-4-yl]butanoate
CID 71813292
methyl 5-[(3aR,7aS)-2,2-dimethyl-3a,7a-dihydro-1,3-benzodioxol-4-yl]pentanoate
CID 71813624
Methyl 8-(4-chlorocyclohexa-1,3-dien-1-yl)-1,4-dioxaspiro[4.5]dec-7-ene-7-carboxylate
CID 121381144
Ethyl 1,4-dioxaspiro[4.5]dec-6-ene-7-carboxylate
CID 141509796
5-[[2-(Cyclopenten-1-yl)-1,3-dioxolan-2-yl]methyl]-2,2,6-trimethyl-1,3-dioxin-4-one
CID 10613715
ethyl 4-[(3aR,7aS)-2,2-dimethyl-3a,7a-dihydro-1,3-benzodioxol-4-yl]butanoate
CID 71813780
3-(1,4-Dioxaspiro[4.5]dec-6-en-6-yl)cyclohex-2-en-1-one
CID 101457003
5-[[2-(Cyclohexen-1-yl)-1,3-dioxolan-2-yl]methyl]-2,2,6-trimethyl-1,3-dioxin-4-one
CID 102241990

Frequently Asked Questions

What is the IUPAC name of methyl 2-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)-5,5-difluorocyclohexene-1-carboxylate?
The IUPAC name of methyl 2-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)-5,5-difluorocyclohexene-1-carboxylate (CID 178021229) is methyl 2-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)-5,5-difluorocyclohexene-1-carboxylate.
What is the SMILES notation for methyl 2-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)-5,5-difluorocyclohexene-1-carboxylate?
The canonical SMILES for methyl 2-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)-5,5-difluorocyclohexene-1-carboxylate is COC(=O)C1=C(C2=CCC3(CC2)OCCO3)CCC(F)(F)C1.
What is the InChIKey of methyl 2-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)-5,5-difluorocyclohexene-1-carboxylate?
The InChIKey is UCJCTCZZNWWTJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20F2O4/c1-20-14(19)13-10-15(17,18)5-4-12(13)11-2-6-16(7-3-11)21-8-9-22-16/h2H,3-10H2,1H3.
What are the key properties of methyl 2-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)-5,5-difluorocyclohexene-1-carboxylate?
methyl 2-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)-5,5-difluorocyclohexene-1-carboxylate has a molecular weight of 314.33 g/mol, XLogP of 3.13, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)-5,5-difluorocyclohexene-1-carboxylate is sourced from PubChem (CID 178021229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).