2-methyl-2-[(3E,5E)-6-(trifluoromethyl)nona-1,3,5-trien-3-yl]oxypropanal

C14H19F3O2 — CID 168907567

IUPAC2-methyl-2-[(3E,5E)-6-(trifluoromethyl)nona-1,3,5-trien-3-yl]oxypropanal
SMILESC=C/C(=C\C=C(/CCC)C(F)(F)F)OC(C)(C)C=O
InChIInChI=1S/C14H19F3O2/c1-5-7-11(14(15,16)17)8-9-12(6-2)19-13(3,4)10-18/h6,8-10H,2,5,7H2,1,3-4H3/b11-8+,12-9+
InChIKeyXPEDULJTTYKXDW-HZOWPXDZSA-N
MW276.30 g/mol
LogP4.34
Rot. Bonds7

About 2-methyl-2-[(3E,5E)-6-(trifluoromethyl)nona-1,3,5-trien-3-yl]oxypropanal

2-methyl-2-[(3E,5E)-6-(trifluoromethyl)nona-1,3,5-trien-3-yl]oxypropanal (PubChem CID 168907567) has the molecular formula C14H19F3O2 and a molecular weight of 276.30 g/mol. Its IUPAC name is 2-methyl-2-[(3E,5E)-6-(trifluoromethyl)nona-1,3,5-trien-3-yl]oxypropanal.

Molecular Properties

Compound Name2-methyl-2-[(3E,5E)-6-(trifluoromethyl)nona-1,3,5-trien-3-yl]oxypropanal
PubChem CID168907567
Molecular FormulaC14H19F3O2
Molecular Weight276.30 g/mol
Exact Mass276.13
IUPAC Name2-methyl-2-[(3E,5E)-6-(trifluoromethyl)nona-1,3,5-trien-3-yl]oxypropanal
SMILESC=C/C(=C\C=C(/CCC)C(F)(F)F)OC(C)(C)C=O
InChIInChI=1S/C14H19F3O2/c1-5-7-11(14(15,16)17)8-9-12(6-2)19-13(3,4)10-18/h6,8-10H,2,5,7H2,1,3-4H3/b11-8+,12-9+
InChIKeyXPEDULJTTYKXDW-HZOWPXDZSA-N
XLogP4.34
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.30
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[(3E,5E)-6-(trifluoromethyl)nona-1,3,5-trien-3-yl]oxypropanal?
The IUPAC name of 2-methyl-2-[(3E,5E)-6-(trifluoromethyl)nona-1,3,5-trien-3-yl]oxypropanal (CID 168907567) is 2-methyl-2-[(3E,5E)-6-(trifluoromethyl)nona-1,3,5-trien-3-yl]oxypropanal.
What is the SMILES notation for 2-methyl-2-[(3E,5E)-6-(trifluoromethyl)nona-1,3,5-trien-3-yl]oxypropanal?
The canonical SMILES for 2-methyl-2-[(3E,5E)-6-(trifluoromethyl)nona-1,3,5-trien-3-yl]oxypropanal is C=C/C(=C\C=C(/CCC)C(F)(F)F)OC(C)(C)C=O.
What is the InChIKey of 2-methyl-2-[(3E,5E)-6-(trifluoromethyl)nona-1,3,5-trien-3-yl]oxypropanal?
The InChIKey is XPEDULJTTYKXDW-HZOWPXDZSA-N. The full InChI is InChI=1S/C14H19F3O2/c1-5-7-11(14(15,16)17)8-9-12(6-2)19-13(3,4)10-18/h6,8-10H,2,5,7H2,1,3-4H3/b11-8+,12-9+.
What are the key properties of 2-methyl-2-[(3E,5E)-6-(trifluoromethyl)nona-1,3,5-trien-3-yl]oxypropanal?
2-methyl-2-[(3E,5E)-6-(trifluoromethyl)nona-1,3,5-trien-3-yl]oxypropanal has a molecular weight of 276.30 g/mol, XLogP of 4.34, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-[(3E,5E)-6-(trifluoromethyl)nona-1,3,5-trien-3-yl]oxypropanal is sourced from PubChem (CID 168907567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).