13-(1,1,1,2,3,3,3-heptafluoropropan-2-yloxy)-2-methylidenetridecanoic acid

C17H25F7O3 — CID 87196607

IUPAC13-(1,1,1,2,3,3,3-heptafluoropropan-2-yloxy)-2-methylidenetridecanoic acid
SMILESC=C(CCCCCCCCCCCOC(F)(C(F)(F)F)C(F)(F)F)C(=O)O
InChIInChI=1S/C17H25F7O3/c1-13(14(25)26)11-9-7-5-3-2-4-6-8-10-12-27-15(18,16(19,20)21)17(22,23)24/h1-12H2,(H,25,26)
InChIKeyFEOJHJUBJPTWAS-UHFFFAOYSA-N
MW410.37 g/mol
LogP6.34
Rot. Bonds14

About 13-(1,1,1,2,3,3,3-heptafluoropropan-2-yloxy)-2-methylidenetridecanoic acid

13-(1,1,1,2,3,3,3-heptafluoropropan-2-yloxy)-2-methylidenetridecanoic acid (PubChem CID 87196607) has the molecular formula C17H25F7O3 and a molecular weight of 410.37 g/mol. Its IUPAC name is 13-(1,1,1,2,3,3,3-heptafluoropropan-2-yloxy)-2-methylidenetridecanoic acid.

Molecular Properties

Compound Name13-(1,1,1,2,3,3,3-heptafluoropropan-2-yloxy)-2-methylidenetridecanoic acid
PubChem CID87196607
Molecular FormulaC17H25F7O3
Molecular Weight410.37 g/mol
Exact Mass410.17
IUPAC Name13-(1,1,1,2,3,3,3-heptafluoropropan-2-yloxy)-2-methylidenetridecanoic acid
SMILESC=C(CCCCCCCCCCCOC(F)(C(F)(F)F)C(F)(F)F)C(=O)O
InChIInChI=1S/C17H25F7O3/c1-13(14(25)26)11-9-7-5-3-2-4-6-8-10-12-27-15(18,16(19,20)21)17(22,23)24/h1-12H2,(H,25,26)
InChIKeyFEOJHJUBJPTWAS-UHFFFAOYSA-N
XLogP6.34
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.37
LogP ≤ 56.34
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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Related Compounds

Pantheric acid E
CID 170990539
Pantheric acid F
CID 170990540
4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-Heptadecafluoro-2-methylideneundecanoic acid
CID 10311353
4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,17,17,18,18,19,19,20,20,21,21,21-Heptatriacontafluoro-2-methylidenehenicosanoic acid
CID 17936732
4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,14-Tricosafluoro-2-methylidenetetradecanoic acid
CID 18365732
5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-Pentadecafluoro-2-methylideneundecanoic acid
CID 18702679
5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-Nonadecafluoro-2-methylidenetridecanoic acid
CID 18702691
5,5,6,6,7,7,8,8,9,9,9-Undecafluoro-2-methylidenenonanoic acid
CID 18702703
3,4,4,5,5,6,7,8,8-Nonafluoro-2-methylideneoctanoic acid
CID 19744947
5,5,6,6,7,7,8,8,9,9,10,10,11,11-Tetradecafluoro-2-methylideneundecanoic acid
CID 19991956
3,4,4,5,5,6,6,7,7,8,8,9,9,10,11,12,12-Heptadecafluoro-2-methylidenedodecanoic acid
CID 20093749
4,5,5,6,6,7,7,8,8,9,9,10,10,11,11-Pentadecafluoro-2-methylideneundecanoic acid
CID 20431089

Frequently Asked Questions

What is the IUPAC name of 13-(1,1,1,2,3,3,3-heptafluoropropan-2-yloxy)-2-methylidenetridecanoic acid?
The IUPAC name of 13-(1,1,1,2,3,3,3-heptafluoropropan-2-yloxy)-2-methylidenetridecanoic acid (CID 87196607) is 13-(1,1,1,2,3,3,3-heptafluoropropan-2-yloxy)-2-methylidenetridecanoic acid.
What is the SMILES notation for 13-(1,1,1,2,3,3,3-heptafluoropropan-2-yloxy)-2-methylidenetridecanoic acid?
The canonical SMILES for 13-(1,1,1,2,3,3,3-heptafluoropropan-2-yloxy)-2-methylidenetridecanoic acid is C=C(CCCCCCCCCCCOC(F)(C(F)(F)F)C(F)(F)F)C(=O)O.
What is the InChIKey of 13-(1,1,1,2,3,3,3-heptafluoropropan-2-yloxy)-2-methylidenetridecanoic acid?
The InChIKey is FEOJHJUBJPTWAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25F7O3/c1-13(14(25)26)11-9-7-5-3-2-4-6-8-10-12-27-15(18,16(19,20)21)17(22,23)24/h1-12H2,(H,25,26).
What are the key properties of 13-(1,1,1,2,3,3,3-heptafluoropropan-2-yloxy)-2-methylidenetridecanoic acid?
13-(1,1,1,2,3,3,3-heptafluoropropan-2-yloxy)-2-methylidenetridecanoic acid has a molecular weight of 410.37 g/mol, XLogP of 6.34, 14 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 13-(1,1,1,2,3,3,3-heptafluoropropan-2-yloxy)-2-methylidenetridecanoic acid is sourced from PubChem (CID 87196607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).