methyl 2-[9-[(E)-4,4,5,5,6,6,7,7,7-nonafluorohept-2-enyl]-1,4-dioxaspiro[4.4]nonan-8-yl]acetate

C17H19F9O4 — CID 101133860

IUPACmethyl 2-[9-[(E)-4,4,5,5,6,6,7,7,7-nonafluorohept-2-enyl]-1,4-dioxaspiro[4.4]nonan-8-yl]acetate
SMILESCOC(=O)CC1CCC2(OCCO2)C1C/C=C/C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C17H19F9O4/c1-28-12(27)9-10-4-6-13(29-7-8-30-13)11(10)3-2-5-14(18,19)15(20,21)16(22,23)17(24,25)26/h2,5,10-11H,3-4,6-9H2,1H3/b5-2+
InChIKeyUNNJXPHYFSDNFK-GORDUTHDSA-N
MW458.32 g/mol
LogP4.73
Rot. Bonds7

About methyl 2-[9-[(E)-4,4,5,5,6,6,7,7,7-nonafluorohept-2-enyl]-1,4-dioxaspiro[4.4]nonan-8-yl]acetate

methyl 2-[9-[(E)-4,4,5,5,6,6,7,7,7-nonafluorohept-2-enyl]-1,4-dioxaspiro[4.4]nonan-8-yl]acetate (PubChem CID 101133860) has the molecular formula C17H19F9O4 and a molecular weight of 458.32 g/mol. Its IUPAC name is methyl 2-[9-[(E)-4,4,5,5,6,6,7,7,7-nonafluorohept-2-enyl]-1,4-dioxaspiro[4.4]nonan-8-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[9-[(E)-4,4,5,5,6,6,7,7,7-nonafluorohept-2-enyl]-1,4-dioxaspiro[4.4]nonan-8-yl]acetate
PubChem CID101133860
Molecular FormulaC17H19F9O4
Molecular Weight458.32 g/mol
Exact Mass458.11
IUPAC Namemethyl 2-[9-[(E)-4,4,5,5,6,6,7,7,7-nonafluorohept-2-enyl]-1,4-dioxaspiro[4.4]nonan-8-yl]acetate
SMILESCOC(=O)CC1CCC2(OCCO2)C1C/C=C/C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C17H19F9O4/c1-28-12(27)9-10-4-6-13(29-7-8-30-13)11(10)3-2-5-14(18,19)15(20,21)16(22,23)17(24,25)26/h2,5,10-11H,3-4,6-9H2,1H3/b5-2+
InChIKeyUNNJXPHYFSDNFK-GORDUTHDSA-N
XLogP4.73
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.32
LogP ≤ 54.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Analyze methyl 2-[9-[(E)-4,4,5,5,6,6,7,7,7-nonafluorohept-2-enyl]-1,4-dioxaspiro[4.4]nonan-8-yl]acetate with MolForge

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Launch Full Analysis

Related Compounds

[5-(Ethoxymethoxy)-4,4-difluoro-5-(trifluoromethyl)oxolan-2-yl]methyl bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 59310513
[3,5-Diacetyloxy-4,4-difluoro-5-(trifluoromethyl)oxolan-2-yl]methyl bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 59310534
methyl (Z)-8-[(1R,2R,3R)-2-[2-[2-(1,1-difluoropentyl)-1,3-dioxolan-2-yl]ethyl]-3-hydroxycyclopentyl]oct-6-enoate
CID 68018732
methyl (Z)-8-[(2R,3R)-2-[2-[2-(1,1-difluoropentyl)-1,3-dioxolan-2-yl]ethyl]-3-hydroxycyclopentyl]oct-6-enoate
CID 71056946
[4,4-Difluoro-5-(methoxymethoxy)-5-(trifluoromethyl)oxolan-2-yl]methyl bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 89786673
methyl 2-[(8R,9R)-9-[(Z)-pent-2-enyl]-1,4-dioxaspiro[4.4]nonan-8-yl]acetate
CID 10801860
methyl 2-[(8R,9R)-9-prop-2-enyl-1,4-dioxaspiro[4.4]nonan-8-yl]acetate
CID 10681510
methyl (E)-5-[(8R,9R)-8-(2-methoxy-2-oxoethyl)-1,4-dioxaspiro[4.4]nonan-9-yl]pent-3-enoate
CID 11120530
methyl 2-[(8R,9R)-9-[(2E)-penta-2,4-dienyl]-1,4-dioxaspiro[4.4]nonan-8-yl]acetate
CID 101369012
methyl 2-[(8R,9R)-9-[(2E,4E)-6-oxohepta-2,4-dienyl]-1,4-dioxaspiro[4.4]nonan-8-yl]acetate
CID 101369015
methyl 2-[(8R,9R)-9-[(E)-4-oxopent-2-enyl]-1,4-dioxaspiro[4.4]nonan-8-yl]acetate
CID 101369017
methyl 2-[(8R,9R)-9-[(2E)-3-methylpenta-2,4-dienyl]-1,4-dioxaspiro[4.4]nonan-8-yl]acetate
CID 101369022

Frequently Asked Questions

What is the IUPAC name of methyl 2-[9-[(E)-4,4,5,5,6,6,7,7,7-nonafluorohept-2-enyl]-1,4-dioxaspiro[4.4]nonan-8-yl]acetate?
The IUPAC name of methyl 2-[9-[(E)-4,4,5,5,6,6,7,7,7-nonafluorohept-2-enyl]-1,4-dioxaspiro[4.4]nonan-8-yl]acetate (CID 101133860) is methyl 2-[9-[(E)-4,4,5,5,6,6,7,7,7-nonafluorohept-2-enyl]-1,4-dioxaspiro[4.4]nonan-8-yl]acetate.
What is the SMILES notation for methyl 2-[9-[(E)-4,4,5,5,6,6,7,7,7-nonafluorohept-2-enyl]-1,4-dioxaspiro[4.4]nonan-8-yl]acetate?
The canonical SMILES for methyl 2-[9-[(E)-4,4,5,5,6,6,7,7,7-nonafluorohept-2-enyl]-1,4-dioxaspiro[4.4]nonan-8-yl]acetate is COC(=O)CC1CCC2(OCCO2)C1C/C=C/C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of methyl 2-[9-[(E)-4,4,5,5,6,6,7,7,7-nonafluorohept-2-enyl]-1,4-dioxaspiro[4.4]nonan-8-yl]acetate?
The InChIKey is UNNJXPHYFSDNFK-GORDUTHDSA-N. The full InChI is InChI=1S/C17H19F9O4/c1-28-12(27)9-10-4-6-13(29-7-8-30-13)11(10)3-2-5-14(18,19)15(20,21)16(22,23)17(24,25)26/h2,5,10-11H,3-4,6-9H2,1H3/b5-2+.
What are the key properties of methyl 2-[9-[(E)-4,4,5,5,6,6,7,7,7-nonafluorohept-2-enyl]-1,4-dioxaspiro[4.4]nonan-8-yl]acetate?
methyl 2-[9-[(E)-4,4,5,5,6,6,7,7,7-nonafluorohept-2-enyl]-1,4-dioxaspiro[4.4]nonan-8-yl]acetate has a molecular weight of 458.32 g/mol, XLogP of 4.73, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[9-[(E)-4,4,5,5,6,6,7,7,7-nonafluorohept-2-enyl]-1,4-dioxaspiro[4.4]nonan-8-yl]acetate is sourced from PubChem (CID 101133860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).