4-(3,3,3-trifluoroprop-1-en-2-yloxymethyl)nonane

C13H23F3O — CID 167445415

IUPAC4-(3,3,3-trifluoroprop-1-en-2-yloxymethyl)nonane
SMILESC=C(OCC(CCC)CCCCC)C(F)(F)F
InChIInChI=1S/C13H23F3O/c1-4-6-7-9-12(8-5-2)10-17-11(3)13(14,15)16/h12H,3-10H2,1-2H3
InChIKeyUSAVKOQMKVPASN-UHFFFAOYSA-N
MW252.32 g/mol
LogP5.08
Rot. Bonds9

About 4-(3,3,3-trifluoroprop-1-en-2-yloxymethyl)nonane

4-(3,3,3-trifluoroprop-1-en-2-yloxymethyl)nonane (PubChem CID 167445415) has the molecular formula C13H23F3O and a molecular weight of 252.32 g/mol. Its IUPAC name is 4-(3,3,3-trifluoroprop-1-en-2-yloxymethyl)nonane.

Molecular Properties

Compound Name4-(3,3,3-trifluoroprop-1-en-2-yloxymethyl)nonane
PubChem CID167445415
Molecular FormulaC13H23F3O
Molecular Weight252.32 g/mol
Exact Mass252.17
IUPAC Name4-(3,3,3-trifluoroprop-1-en-2-yloxymethyl)nonane
SMILESC=C(OCC(CCC)CCCCC)C(F)(F)F
InChIInChI=1S/C13H23F3O/c1-4-6-7-9-12(8-5-2)10-17-11(3)13(14,15)16/h12H,3-10H2,1-2H3
InChIKeyUSAVKOQMKVPASN-UHFFFAOYSA-N
XLogP5.08
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500252.32
LogP ≤ 55.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(3,3,3-trifluoroprop-1-en-2-yloxymethyl)nonane?
The IUPAC name of 4-(3,3,3-trifluoroprop-1-en-2-yloxymethyl)nonane (CID 167445415) is 4-(3,3,3-trifluoroprop-1-en-2-yloxymethyl)nonane.
What is the SMILES notation for 4-(3,3,3-trifluoroprop-1-en-2-yloxymethyl)nonane?
The canonical SMILES for 4-(3,3,3-trifluoroprop-1-en-2-yloxymethyl)nonane is C=C(OCC(CCC)CCCCC)C(F)(F)F.
What is the InChIKey of 4-(3,3,3-trifluoroprop-1-en-2-yloxymethyl)nonane?
The InChIKey is USAVKOQMKVPASN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23F3O/c1-4-6-7-9-12(8-5-2)10-17-11(3)13(14,15)16/h12H,3-10H2,1-2H3.
What are the key properties of 4-(3,3,3-trifluoroprop-1-en-2-yloxymethyl)nonane?
4-(3,3,3-trifluoroprop-1-en-2-yloxymethyl)nonane has a molecular weight of 252.32 g/mol, XLogP of 5.08, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,3,3-trifluoroprop-1-en-2-yloxymethyl)nonane is sourced from PubChem (CID 167445415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).