3-(1,1,1,2,3,3,3-heptafluoropropan-2-yloxy)-2-methylidenetridecanoic acid

C17H25F7O3 — CID 87873852

IUPAC3-(1,1,1,2,3,3,3-heptafluoropropan-2-yloxy)-2-methylidenetridecanoic acid
SMILESC=C(C(=O)O)C(CCCCCCCCCC)OC(F)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C17H25F7O3/c1-3-4-5-6-7-8-9-10-11-13(12(2)14(25)26)27-15(18,16(19,20)21)17(22,23)24/h13H,2-11H2,1H3,(H,25,26)
InChIKeyZXXUHWUEYDGPOI-UHFFFAOYSA-N
MW410.37 g/mol
LogP6.33
Rot. Bonds13

About 3-(1,1,1,2,3,3,3-heptafluoropropan-2-yloxy)-2-methylidenetridecanoic acid

3-(1,1,1,2,3,3,3-heptafluoropropan-2-yloxy)-2-methylidenetridecanoic acid (PubChem CID 87873852) has the molecular formula C17H25F7O3 and a molecular weight of 410.37 g/mol. Its IUPAC name is 3-(1,1,1,2,3,3,3-heptafluoropropan-2-yloxy)-2-methylidenetridecanoic acid.

Molecular Properties

Compound Name3-(1,1,1,2,3,3,3-heptafluoropropan-2-yloxy)-2-methylidenetridecanoic acid
PubChem CID87873852
Molecular FormulaC17H25F7O3
Molecular Weight410.37 g/mol
Exact Mass410.17
IUPAC Name3-(1,1,1,2,3,3,3-heptafluoropropan-2-yloxy)-2-methylidenetridecanoic acid
SMILESC=C(C(=O)O)C(CCCCCCCCCC)OC(F)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C17H25F7O3/c1-3-4-5-6-7-8-9-10-11-13(12(2)14(25)26)27-15(18,16(19,20)21)17(22,23)24/h13H,2-11H2,1H3,(H,25,26)
InChIKeyZXXUHWUEYDGPOI-UHFFFAOYSA-N
XLogP6.33
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.37
LogP ≤ 56.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(1,1,1,2,3,3,3-heptafluoropropan-2-yloxy)-2-methylidenetridecanoic acid?
The IUPAC name of 3-(1,1,1,2,3,3,3-heptafluoropropan-2-yloxy)-2-methylidenetridecanoic acid (CID 87873852) is 3-(1,1,1,2,3,3,3-heptafluoropropan-2-yloxy)-2-methylidenetridecanoic acid.
What is the SMILES notation for 3-(1,1,1,2,3,3,3-heptafluoropropan-2-yloxy)-2-methylidenetridecanoic acid?
The canonical SMILES for 3-(1,1,1,2,3,3,3-heptafluoropropan-2-yloxy)-2-methylidenetridecanoic acid is C=C(C(=O)O)C(CCCCCCCCCC)OC(F)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 3-(1,1,1,2,3,3,3-heptafluoropropan-2-yloxy)-2-methylidenetridecanoic acid?
The InChIKey is ZXXUHWUEYDGPOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25F7O3/c1-3-4-5-6-7-8-9-10-11-13(12(2)14(25)26)27-15(18,16(19,20)21)17(22,23)24/h13H,2-11H2,1H3,(H,25,26).
What are the key properties of 3-(1,1,1,2,3,3,3-heptafluoropropan-2-yloxy)-2-methylidenetridecanoic acid?
3-(1,1,1,2,3,3,3-heptafluoropropan-2-yloxy)-2-methylidenetridecanoic acid has a molecular weight of 410.37 g/mol, XLogP of 6.33, 13 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,1,1,2,3,3,3-heptafluoropropan-2-yloxy)-2-methylidenetridecanoic acid is sourced from PubChem (CID 87873852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).