ethane;(3E,5Z)-4-(6,6,6-trifluorohexoxy)hepta-1,3,5-triene

C15H25F3O — CID 144915864

IUPACethane;(3E,5Z)-4-(6,6,6-trifluorohexoxy)hepta-1,3,5-triene
SMILESC=C/C=C(\C=C/C)OCCCCCC(F)(F)F.CC
InChIInChI=1S/C13H19F3O.C2H6/c1-3-8-12(9-4-2)17-11-7-5-6-10-13(14,15)16;1-2/h3-4,8-9H,1,5-7,10-11H2,2H3;1-2H3/b9-4-,12-8+;
InChIKeyXVOMTLVKVWCZFQ-ANGKPBOSSA-N
MW278.36 g/mol
LogP5.80
Rot. Bonds8

About ethane;(3E,5Z)-4-(6,6,6-trifluorohexoxy)hepta-1,3,5-triene

ethane;(3E,5Z)-4-(6,6,6-trifluorohexoxy)hepta-1,3,5-triene (PubChem CID 144915864) has the molecular formula C15H25F3O and a molecular weight of 278.36 g/mol. Its IUPAC name is ethane;(3E,5Z)-4-(6,6,6-trifluorohexoxy)hepta-1,3,5-triene.

Molecular Properties

Compound Nameethane;(3E,5Z)-4-(6,6,6-trifluorohexoxy)hepta-1,3,5-triene
PubChem CID144915864
Molecular FormulaC15H25F3O
Molecular Weight278.36 g/mol
Exact Mass278.19
IUPAC Nameethane;(3E,5Z)-4-(6,6,6-trifluorohexoxy)hepta-1,3,5-triene
SMILESC=C/C=C(\C=C/C)OCCCCCC(F)(F)F.CC
InChIInChI=1S/C13H19F3O.C2H6/c1-3-8-12(9-4-2)17-11-7-5-6-10-13(14,15)16;1-2/h3-4,8-9H,1,5-7,10-11H2,2H3;1-2H3/b9-4-,12-8+;
InChIKeyXVOMTLVKVWCZFQ-ANGKPBOSSA-N
XLogP5.80
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500278.36
LogP ≤ 55.80
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'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethane;(3E,5Z)-4-(6,6,6-trifluorohexoxy)hepta-1,3,5-triene?
The IUPAC name of ethane;(3E,5Z)-4-(6,6,6-trifluorohexoxy)hepta-1,3,5-triene (CID 144915864) is ethane;(3E,5Z)-4-(6,6,6-trifluorohexoxy)hepta-1,3,5-triene.
What is the SMILES notation for ethane;(3E,5Z)-4-(6,6,6-trifluorohexoxy)hepta-1,3,5-triene?
The canonical SMILES for ethane;(3E,5Z)-4-(6,6,6-trifluorohexoxy)hepta-1,3,5-triene is C=C/C=C(\C=C/C)OCCCCCC(F)(F)F.CC.
What is the InChIKey of ethane;(3E,5Z)-4-(6,6,6-trifluorohexoxy)hepta-1,3,5-triene?
The InChIKey is XVOMTLVKVWCZFQ-ANGKPBOSSA-N. The full InChI is InChI=1S/C13H19F3O.C2H6/c1-3-8-12(9-4-2)17-11-7-5-6-10-13(14,15)16;1-2/h3-4,8-9H,1,5-7,10-11H2,2H3;1-2H3/b9-4-,12-8+;.
What are the key properties of ethane;(3E,5Z)-4-(6,6,6-trifluorohexoxy)hepta-1,3,5-triene?
ethane;(3E,5Z)-4-(6,6,6-trifluorohexoxy)hepta-1,3,5-triene has a molecular weight of 278.36 g/mol, XLogP of 5.80, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(3E,5Z)-4-(6,6,6-trifluorohexoxy)hepta-1,3,5-triene is sourced from PubChem (CID 144915864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).