4-(3,3,4,4,5,5,5-heptafluoropentoxymethyl)-1,3-dioxol-2-one

C9H7F7O4 — CID 153312396

IUPAC4-(3,3,4,4,5,5,5-heptafluoropentoxymethyl)-1,3-dioxol-2-one
SMILESO=c1occ(COCCC(F)(F)C(F)(F)C(F)(F)F)o1
InChIInChI=1S/C9H7F7O4/c10-7(11,8(12,13)9(14,15)16)1-2-18-3-5-4-19-6(17)20-5/h4H,1-3H2
InChIKeyZISQJQARYNBGPN-UHFFFAOYSA-N
MW312.14 g/mol
LogP2.97
Rot. Bonds6

About 4-(3,3,4,4,5,5,5-heptafluoropentoxymethyl)-1,3-dioxol-2-one

4-(3,3,4,4,5,5,5-heptafluoropentoxymethyl)-1,3-dioxol-2-one (PubChem CID 153312396) has the molecular formula C9H7F7O4 and a molecular weight of 312.14 g/mol. Its IUPAC name is 4-(3,3,4,4,5,5,5-heptafluoropentoxymethyl)-1,3-dioxol-2-one.

Molecular Properties

Compound Name4-(3,3,4,4,5,5,5-heptafluoropentoxymethyl)-1,3-dioxol-2-one
PubChem CID153312396
Molecular FormulaC9H7F7O4
Molecular Weight312.14 g/mol
Exact Mass312.02
IUPAC Name4-(3,3,4,4,5,5,5-heptafluoropentoxymethyl)-1,3-dioxol-2-one
SMILESO=c1occ(COCCC(F)(F)C(F)(F)C(F)(F)F)o1
InChIInChI=1S/C9H7F7O4/c10-7(11,8(12,13)9(14,15)16)1-2-18-3-5-4-19-6(17)20-5/h4H,1-3H2
InChIKeyZISQJQARYNBGPN-UHFFFAOYSA-N
XLogP2.97
TPSA52.58 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.14
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2-Oxo-1,3-dioxol-4-yl)methyl 2,2,3,3,4,4,4-heptafluorobutanoate
CID 118000401
(2-Oxo-1,3-dioxol-4-yl)methyl 5,5,5-trifluoropentanoate
CID 118000404
4-(1,1,2,2,2-Pentafluoroethyl)-4-prop-2-enoxy-1,3-dioxolan-2-one
CID 138667820
4-(2-Fluoroprop-2-enoxy)-4-(1,1,2,2,2-pentafluoroethyl)-1,3-dioxolan-2-one
CID 138667863
4-(2,2,2-Trifluoroethoxymethyl)-1,3-dioxol-2-one
CID 139390777
4-(2,2,3,3-Tetrafluoropropoxymethyl)-1,3-dioxol-2-one
CID 149735901
4-[[1,1,2,3,3,3-Hexafluoro-2-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)propoxy]methyl]-1,3-dioxol-2-one
CID 153312351
4-(3,3-Difluorobutoxymethyl)-1,3-dioxol-2-one
CID 153312352
4-(1,1,2,2-Tetrafluoropropoxymethyl)-1,3-dioxol-2-one
CID 153312354
4-[[2,2-Difluoro-3-(1,1,2,2-tetrafluoropropoxy)propoxy]methyl]-1,3-dioxol-2-one
CID 153312356
4-[[1,1,1,3,3,3-Hexafluoro-2-(trifluoromethyl)propan-2-yl]oxymethyl]-1,3-dioxol-2-one
CID 153312357
4-(2,2,3,3,4,4,5,5-Octafluoropentoxymethyl)-1,3-dioxol-2-one
CID 153312364

Frequently Asked Questions

What is the IUPAC name of 4-(3,3,4,4,5,5,5-heptafluoropentoxymethyl)-1,3-dioxol-2-one?
The IUPAC name of 4-(3,3,4,4,5,5,5-heptafluoropentoxymethyl)-1,3-dioxol-2-one (CID 153312396) is 4-(3,3,4,4,5,5,5-heptafluoropentoxymethyl)-1,3-dioxol-2-one.
What is the SMILES notation for 4-(3,3,4,4,5,5,5-heptafluoropentoxymethyl)-1,3-dioxol-2-one?
The canonical SMILES for 4-(3,3,4,4,5,5,5-heptafluoropentoxymethyl)-1,3-dioxol-2-one is O=c1occ(COCCC(F)(F)C(F)(F)C(F)(F)F)o1.
What is the InChIKey of 4-(3,3,4,4,5,5,5-heptafluoropentoxymethyl)-1,3-dioxol-2-one?
The InChIKey is ZISQJQARYNBGPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7F7O4/c10-7(11,8(12,13)9(14,15)16)1-2-18-3-5-4-19-6(17)20-5/h4H,1-3H2.
What are the key properties of 4-(3,3,4,4,5,5,5-heptafluoropentoxymethyl)-1,3-dioxol-2-one?
4-(3,3,4,4,5,5,5-heptafluoropentoxymethyl)-1,3-dioxol-2-one has a molecular weight of 312.14 g/mol, XLogP of 2.97, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,3,4,4,5,5,5-heptafluoropentoxymethyl)-1,3-dioxol-2-one is sourced from PubChem (CID 153312396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).