ethane;(1E,3Z,5Z)-5-ethyl-1-(trifluoromethoxy)hepta-1,3,5-triene

C12H19F3O — CID 143342367

IUPACethane;(1E,3Z,5Z)-5-ethyl-1-(trifluoromethoxy)hepta-1,3,5-triene
SMILESC/C=C(\C=C/C=C/OC(F)(F)F)CC.CC
InChIInChI=1S/C10H13F3O.C2H6/c1-3-9(4-2)7-5-6-8-14-10(11,12)13;1-2/h3,5-8H,4H2,1-2H3;1-2H3/b7-5-,8-6+,9-3-;
InChIKeySXHMQMFBPUUMJC-NNLOXYNESA-N
MW236.28 g/mol
LogP4.98
Rot. Bonds4

About ethane;(1E,3Z,5Z)-5-ethyl-1-(trifluoromethoxy)hepta-1,3,5-triene

ethane;(1E,3Z,5Z)-5-ethyl-1-(trifluoromethoxy)hepta-1,3,5-triene (PubChem CID 143342367) has the molecular formula C12H19F3O and a molecular weight of 236.28 g/mol. Its IUPAC name is ethane;(1E,3Z,5Z)-5-ethyl-1-(trifluoromethoxy)hepta-1,3,5-triene.

Molecular Properties

Compound Nameethane;(1E,3Z,5Z)-5-ethyl-1-(trifluoromethoxy)hepta-1,3,5-triene
PubChem CID143342367
Molecular FormulaC12H19F3O
Molecular Weight236.28 g/mol
Exact Mass236.14
IUPAC Nameethane;(1E,3Z,5Z)-5-ethyl-1-(trifluoromethoxy)hepta-1,3,5-triene
SMILESC/C=C(\C=C/C=C/OC(F)(F)F)CC.CC
InChIInChI=1S/C10H13F3O.C2H6/c1-3-9(4-2)7-5-6-8-14-10(11,12)13;1-2/h3,5-8H,4H2,1-2H3;1-2H3/b7-5-,8-6+,9-3-;
InChIKeySXHMQMFBPUUMJC-NNLOXYNESA-N
XLogP4.98
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.28
LogP ≤ 54.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3,6-Bis(trifluoromethyl)oxepine
CID 134915403
(1E)-1-methoxy-7-methyl-3-methylideneocta-1,6-diene
CID 15517012
1-Methoxy-3-(trifluoromethyl)cyclohexa-1,3-diene
CID 18671954
1-Methoxy-2-(trifluoromethyl)cyclohexa-1,3-diene
CID 53942068
(2Z,5Z)-3-(difluoromethyl)-4-methylidene-2-[(2R)-pentan-2-yl]oxyhepta-2,5-diene
CID 90051411
3-Ethyl-6-(2-fluoro-2-methylbutoxy)hepta-1,3,5-triene
CID 90803999
1-(2,2-Difluoropropoxy)-4-ethyl-5-methylhepta-1,3-diene
CID 90932075
8-(Fluoromethoxy)-2,4-dimethyldeca-2,5,7-triene
CID 90998043
2-Methyl-4-(2,2,2-trifluoroethoxy)penta-1,3-diene
CID 91122464
3-(2,2-Difluoroethoxy)-9-methyldeca-3,5,6-triene
CID 91365851
2-Methyl-1-(trifluoromethoxy)cyclohexa-1,3-diene
CID 121446234
2-Methoxy-4-(trifluoromethyl)hexa-2,4-diene
CID 123181980

Frequently Asked Questions

What is the IUPAC name of ethane;(1E,3Z,5Z)-5-ethyl-1-(trifluoromethoxy)hepta-1,3,5-triene?
The IUPAC name of ethane;(1E,3Z,5Z)-5-ethyl-1-(trifluoromethoxy)hepta-1,3,5-triene (CID 143342367) is ethane;(1E,3Z,5Z)-5-ethyl-1-(trifluoromethoxy)hepta-1,3,5-triene.
What is the SMILES notation for ethane;(1E,3Z,5Z)-5-ethyl-1-(trifluoromethoxy)hepta-1,3,5-triene?
The canonical SMILES for ethane;(1E,3Z,5Z)-5-ethyl-1-(trifluoromethoxy)hepta-1,3,5-triene is C/C=C(\C=C/C=C/OC(F)(F)F)CC.CC.
What is the InChIKey of ethane;(1E,3Z,5Z)-5-ethyl-1-(trifluoromethoxy)hepta-1,3,5-triene?
The InChIKey is SXHMQMFBPUUMJC-NNLOXYNESA-N. The full InChI is InChI=1S/C10H13F3O.C2H6/c1-3-9(4-2)7-5-6-8-14-10(11,12)13;1-2/h3,5-8H,4H2,1-2H3;1-2H3/b7-5-,8-6+,9-3-;.
What are the key properties of ethane;(1E,3Z,5Z)-5-ethyl-1-(trifluoromethoxy)hepta-1,3,5-triene?
ethane;(1E,3Z,5Z)-5-ethyl-1-(trifluoromethoxy)hepta-1,3,5-triene has a molecular weight of 236.28 g/mol, XLogP of 4.98, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(1E,3Z,5Z)-5-ethyl-1-(trifluoromethoxy)hepta-1,3,5-triene is sourced from PubChem (CID 143342367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).