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

C12H17FO4 — CID 12061667

IUPACmethyl (Z)-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-CBFJXKFUSA-N
MW244.26 g/mol
LogP2.09
Rot. Bonds2

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

methyl (Z)-3-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]-2-fluoroprop-2-enoate (PubChem CID 12061667) has the molecular formula C12H17FO4 and a molecular weight of 244.26 g/mol. Its IUPAC name is methyl (Z)-3-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]-2-fluoroprop-2-enoate.

Molecular Properties

Compound Namemethyl (Z)-3-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]-2-fluoroprop-2-enoate
PubChem CID12061667
Molecular FormulaC12H17FO4
Molecular Weight244.26 g/mol
Exact Mass244.11
IUPAC Namemethyl (Z)-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-CBFJXKFUSA-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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Related Compounds

Acetic acid, 2-(1,4-dioxaspiro(4.5)dec-8-ylidene)-, ethyl ester
CID 373318
(S)-6-{[(S)-2,2-Dimethyl-1,3-dioxolan-4-yl]methyl}-5,5-difluoro-5,6-dihydro-2H-pyran-2-one
CID 90828668
2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,3-difluoro-2H-pyran-6-one
CID 134971172
ethyl (E)-3-[(2R,3S)-2-(fluoromethyl)-1,4-dioxaspiro[4.5]decan-3-yl]prop-2-enoate
CID 101896387
ethyl (Z)-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-fluoroprop-2-enoate
CID 15403700
ethyl (E)-3-(2,2-dimethyl-1,3-dioxolan-4-yl)-2-fluoroprop-2-enoate
CID 20805533
ethyl 3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-fluoroprop-2-enoate
CID 54341988
ethyl (Z)-3-(2,2-dimethyl-1,3-dioxolan-4-yl)-2-fluoroprop-2-enoate
CID 60010834
methyl 3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-fluoroprop-2-enoate
CID 67907900
Ethyl 3-(2,2-dimethyl-1,3-dioxolan-4-yl)-2-fluoroprop-2-enoate
CID 70917600
Ethyl 2-(1,4-dioxaspiro[4.5]decan-8-ylidene)-2-fluoroacetate
CID 163240178
ethyl (E)-3-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]prop-2-enoate
CID 10633792

Frequently Asked Questions

What is the IUPAC name of methyl (Z)-3-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]-2-fluoroprop-2-enoate?
The IUPAC name of methyl (Z)-3-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]-2-fluoroprop-2-enoate (CID 12061667) is methyl (Z)-3-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]-2-fluoroprop-2-enoate.
What is the SMILES notation for methyl (Z)-3-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]-2-fluoroprop-2-enoate?
The canonical SMILES for methyl (Z)-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 (Z)-3-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]-2-fluoroprop-2-enoate?
The InChIKey is IVORUVNZQCTSNG-CBFJXKFUSA-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 (Z)-3-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]-2-fluoroprop-2-enoate?
methyl (Z)-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 (Z)-3-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]-2-fluoroprop-2-enoate is sourced from PubChem (CID 12061667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).