methyl 2-(1,1,2,2,3,3,3-heptafluoropropyl)-2-(trifluoromethyl)pent-4-enoate

C10H8F10O2 — CID 3019400

IUPACmethyl 2-(1,1,2,2,3,3,3-heptafluoropropyl)-2-(trifluoromethyl)pent-4-enoate
SMILESC=CCC(C(=O)OC)(C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C10H8F10O2/c1-3-4-6(5(21)22-2,9(15,16)17)7(11,12)8(13,14)10(18,19)20/h3H,1,4H2,2H3
InChIKeyCZHAQBXHTVRAAA-UHFFFAOYSA-N
MW350.15 g/mol
LogP4.12
Rot. Bonds5

About methyl 2-(1,1,2,2,3,3,3-heptafluoropropyl)-2-(trifluoromethyl)pent-4-enoate

methyl 2-(1,1,2,2,3,3,3-heptafluoropropyl)-2-(trifluoromethyl)pent-4-enoate (PubChem CID 3019400) has the molecular formula C10H8F10O2 and a molecular weight of 350.15 g/mol. Its IUPAC name is methyl 2-(1,1,2,2,3,3,3-heptafluoropropyl)-2-(trifluoromethyl)pent-4-enoate.

Molecular Properties

Compound Namemethyl 2-(1,1,2,2,3,3,3-heptafluoropropyl)-2-(trifluoromethyl)pent-4-enoate
PubChem CID3019400
Molecular FormulaC10H8F10O2
Molecular Weight350.15 g/mol
Exact Mass350.04
IUPAC Namemethyl 2-(1,1,2,2,3,3,3-heptafluoropropyl)-2-(trifluoromethyl)pent-4-enoate
SMILESC=CCC(C(=O)OC)(C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C10H8F10O2/c1-3-4-6(5(21)22-2,9(15,16)17)7(11,12)8(13,14)10(18,19)20/h3H,1,4H2,2H3
InChIKeyCZHAQBXHTVRAAA-UHFFFAOYSA-N
XLogP4.12
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.15
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(1,1,2,2,3,3,3-heptafluoropropyl)-2-(trifluoromethyl)pent-4-enoate?
The IUPAC name of methyl 2-(1,1,2,2,3,3,3-heptafluoropropyl)-2-(trifluoromethyl)pent-4-enoate (CID 3019400) is methyl 2-(1,1,2,2,3,3,3-heptafluoropropyl)-2-(trifluoromethyl)pent-4-enoate.
What is the SMILES notation for methyl 2-(1,1,2,2,3,3,3-heptafluoropropyl)-2-(trifluoromethyl)pent-4-enoate?
The canonical SMILES for methyl 2-(1,1,2,2,3,3,3-heptafluoropropyl)-2-(trifluoromethyl)pent-4-enoate is C=CCC(C(=O)OC)(C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of methyl 2-(1,1,2,2,3,3,3-heptafluoropropyl)-2-(trifluoromethyl)pent-4-enoate?
The InChIKey is CZHAQBXHTVRAAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8F10O2/c1-3-4-6(5(21)22-2,9(15,16)17)7(11,12)8(13,14)10(18,19)20/h3H,1,4H2,2H3.
What are the key properties of methyl 2-(1,1,2,2,3,3,3-heptafluoropropyl)-2-(trifluoromethyl)pent-4-enoate?
methyl 2-(1,1,2,2,3,3,3-heptafluoropropyl)-2-(trifluoromethyl)pent-4-enoate has a molecular weight of 350.15 g/mol, XLogP of 4.12, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(1,1,2,2,3,3,3-heptafluoropropyl)-2-(trifluoromethyl)pent-4-enoate is sourced from PubChem (CID 3019400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).