methyl (E)-3-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]-2-fluoroprop-2-enoate

C12H17FO4 — CID 102372375

IUPACmethyl (E)-3-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]-2-fluoroprop-2-enoate
SMILESCOC(=O)/C(F)=C\[C@H]1COC2(CCCCC2)O1
InChIInChI=1S/C12H17FO4/c1-15-11(14)10(13)7-9-8-16-12(17-9)5-3-2-4-6-12/h7,9H,2-6,8H2,1H3/b10-7+/t9-/m0/s1
InChIKeyIVORUVNZQCTSNG-HZAKCSEPSA-N
MW244.26 g/mol
LogP2.09
Rot. Bonds2

About methyl (E)-3-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]-2-fluoroprop-2-enoate

methyl (E)-3-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]-2-fluoroprop-2-enoate (PubChem CID 102372375) has the molecular formula C12H17FO4 and a molecular weight of 244.26 g/mol. Its IUPAC name is methyl (E)-3-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]-2-fluoroprop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]-2-fluoroprop-2-enoate
PubChem CID102372375
Molecular FormulaC12H17FO4
Molecular Weight244.26 g/mol
Exact Mass244.11
IUPAC Namemethyl (E)-3-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]-2-fluoroprop-2-enoate
SMILESCOC(=O)/C(F)=C\[C@H]1COC2(CCCCC2)O1
InChIInChI=1S/C12H17FO4/c1-15-11(14)10(13)7-9-8-16-12(17-9)5-3-2-4-6-12/h7,9H,2-6,8H2,1H3/b10-7+/t9-/m0/s1
InChIKeyIVORUVNZQCTSNG-HZAKCSEPSA-N
XLogP2.09
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.26
LogP ≤ 52.09
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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Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]-2-fluoroprop-2-enoate?
The IUPAC name of methyl (E)-3-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]-2-fluoroprop-2-enoate (CID 102372375) is methyl (E)-3-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]-2-fluoroprop-2-enoate.
What is the SMILES notation for methyl (E)-3-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]-2-fluoroprop-2-enoate?
The canonical SMILES for methyl (E)-3-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]-2-fluoroprop-2-enoate is COC(=O)/C(F)=C\[C@H]1COC2(CCCCC2)O1.
What is the InChIKey of methyl (E)-3-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]-2-fluoroprop-2-enoate?
The InChIKey is IVORUVNZQCTSNG-HZAKCSEPSA-N. The full InChI is InChI=1S/C12H17FO4/c1-15-11(14)10(13)7-9-8-16-12(17-9)5-3-2-4-6-12/h7,9H,2-6,8H2,1H3/b10-7+/t9-/m0/s1.
What are the key properties of methyl (E)-3-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]-2-fluoroprop-2-enoate?
methyl (E)-3-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]-2-fluoroprop-2-enoate has a molecular weight of 244.26 g/mol, XLogP of 2.09, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]-2-fluoroprop-2-enoate is sourced from PubChem (CID 102372375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).