1,1,1,3,3,3-hexafluoropropan-2-yl (Z)-2-methyl-2-propan-2-ylpent-3-enoate

C12H16F6O2 — CID 88961696

IUPAC1,1,1,3,3,3-hexafluoropropan-2-yl (Z)-2-methyl-2-propan-2-ylpent-3-enoate
SMILESC/C=C\C(C)(C(=O)OC(C(F)(F)F)C(F)(F)F)C(C)C
InChIInChI=1S/C12H16F6O2/c1-5-6-10(4,7(2)3)9(19)20-8(11(13,14)15)12(16,17)18/h5-8H,1-4H3/b6-5-
InChIKeyJSVZJWPWHWJYPU-WAYWQWQTSA-N
MW306.25 g/mol
LogP4.26
Rot. Bonds4

About 1,1,1,3,3,3-hexafluoropropan-2-yl (Z)-2-methyl-2-propan-2-ylpent-3-enoate

1,1,1,3,3,3-hexafluoropropan-2-yl (Z)-2-methyl-2-propan-2-ylpent-3-enoate (PubChem CID 88961696) has the molecular formula C12H16F6O2 and a molecular weight of 306.25 g/mol. Its IUPAC name is 1,1,1,3,3,3-hexafluoropropan-2-yl (Z)-2-methyl-2-propan-2-ylpent-3-enoate.

Molecular Properties

Compound Name1,1,1,3,3,3-hexafluoropropan-2-yl (Z)-2-methyl-2-propan-2-ylpent-3-enoate
PubChem CID88961696
Molecular FormulaC12H16F6O2
Molecular Weight306.25 g/mol
Exact Mass306.11
IUPAC Name1,1,1,3,3,3-hexafluoropropan-2-yl (Z)-2-methyl-2-propan-2-ylpent-3-enoate
SMILESC/C=C\C(C)(C(=O)OC(C(F)(F)F)C(F)(F)F)C(C)C
InChIInChI=1S/C12H16F6O2/c1-5-6-10(4,7(2)3)9(19)20-8(11(13,14)15)12(16,17)18/h5-8H,1-4H3/b6-5-
InChIKeyJSVZJWPWHWJYPU-WAYWQWQTSA-N
XLogP4.26
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.25
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,1,1,3,3,3-hexafluoropropan-2-yl (Z)-2-methyl-2-propan-2-ylpent-3-enoate?
The IUPAC name of 1,1,1,3,3,3-hexafluoropropan-2-yl (Z)-2-methyl-2-propan-2-ylpent-3-enoate (CID 88961696) is 1,1,1,3,3,3-hexafluoropropan-2-yl (Z)-2-methyl-2-propan-2-ylpent-3-enoate.
What is the SMILES notation for 1,1,1,3,3,3-hexafluoropropan-2-yl (Z)-2-methyl-2-propan-2-ylpent-3-enoate?
The canonical SMILES for 1,1,1,3,3,3-hexafluoropropan-2-yl (Z)-2-methyl-2-propan-2-ylpent-3-enoate is C/C=C\C(C)(C(=O)OC(C(F)(F)F)C(F)(F)F)C(C)C.
What is the InChIKey of 1,1,1,3,3,3-hexafluoropropan-2-yl (Z)-2-methyl-2-propan-2-ylpent-3-enoate?
The InChIKey is JSVZJWPWHWJYPU-WAYWQWQTSA-N. The full InChI is InChI=1S/C12H16F6O2/c1-5-6-10(4,7(2)3)9(19)20-8(11(13,14)15)12(16,17)18/h5-8H,1-4H3/b6-5-.
What are the key properties of 1,1,1,3,3,3-hexafluoropropan-2-yl (Z)-2-methyl-2-propan-2-ylpent-3-enoate?
1,1,1,3,3,3-hexafluoropropan-2-yl (Z)-2-methyl-2-propan-2-ylpent-3-enoate has a molecular weight of 306.25 g/mol, XLogP of 4.26, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1,3,3,3-hexafluoropropan-2-yl (Z)-2-methyl-2-propan-2-ylpent-3-enoate is sourced from PubChem (CID 88961696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).