ethane;3-[(Z,2E)-2-prop-2-enylidenehex-3-enoxy]pyrrolidine;1,1,1-trifluoroethane

C17H30F3NO — CID 166100740

IUPACethane;3-[(Z,2E)-2-prop-2-enylidenehex-3-enoxy]pyrrolidine;1,1,1-trifluoroethane
SMILESC=C/C=C(\C=C/CC)COC1CCNC1.CC.CC(F)(F)F
InChIInChI=1S/C13H21NO.C2H3F3.C2H6/c1-3-5-7-12(6-4-2)11-15-13-8-9-14-10-13;1-2(3,4)5;1-2/h4-7,13-14H,2-3,8-11H2,1H3;1H3;1-2H3/b7-5-,12-6+;;
InChIKeyKDRSBLVOZAXXPO-QXYLOQLYSA-N
MW321.43 g/mol
LogP5.04
Rot. Bonds6

About ethane;3-[(Z,2E)-2-prop-2-enylidenehex-3-enoxy]pyrrolidine;1,1,1-trifluoroethane

ethane;3-[(Z,2E)-2-prop-2-enylidenehex-3-enoxy]pyrrolidine;1,1,1-trifluoroethane (PubChem CID 166100740) has the molecular formula C17H30F3NO and a molecular weight of 321.43 g/mol. Its IUPAC name is ethane;3-[(Z,2E)-2-prop-2-enylidenehex-3-enoxy]pyrrolidine;1,1,1-trifluoroethane.

Molecular Properties

Compound Nameethane;3-[(Z,2E)-2-prop-2-enylidenehex-3-enoxy]pyrrolidine;1,1,1-trifluoroethane
PubChem CID166100740
Molecular FormulaC17H30F3NO
Molecular Weight321.43 g/mol
Exact Mass321.23
IUPAC Nameethane;3-[(Z,2E)-2-prop-2-enylidenehex-3-enoxy]pyrrolidine;1,1,1-trifluoroethane
SMILESC=C/C=C(\C=C/CC)COC1CCNC1.CC.CC(F)(F)F
InChIInChI=1S/C13H21NO.C2H3F3.C2H6/c1-3-5-7-12(6-4-2)11-15-13-8-9-14-10-13;1-2(3,4)5;1-2/h4-7,13-14H,2-3,8-11H2,1H3;1H3;1-2H3/b7-5-,12-6+;;
InChIKeyKDRSBLVOZAXXPO-QXYLOQLYSA-N
XLogP5.04
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500321.43
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethane;3-[(Z,2E)-2-prop-2-enylidenehex-3-enoxy]pyrrolidine;1,1,1-trifluoroethane?
The IUPAC name of ethane;3-[(Z,2E)-2-prop-2-enylidenehex-3-enoxy]pyrrolidine;1,1,1-trifluoroethane (CID 166100740) is ethane;3-[(Z,2E)-2-prop-2-enylidenehex-3-enoxy]pyrrolidine;1,1,1-trifluoroethane.
What is the SMILES notation for ethane;3-[(Z,2E)-2-prop-2-enylidenehex-3-enoxy]pyrrolidine;1,1,1-trifluoroethane?
The canonical SMILES for ethane;3-[(Z,2E)-2-prop-2-enylidenehex-3-enoxy]pyrrolidine;1,1,1-trifluoroethane is C=C/C=C(\C=C/CC)COC1CCNC1.CC.CC(F)(F)F.
What is the InChIKey of ethane;3-[(Z,2E)-2-prop-2-enylidenehex-3-enoxy]pyrrolidine;1,1,1-trifluoroethane?
The InChIKey is KDRSBLVOZAXXPO-QXYLOQLYSA-N. The full InChI is InChI=1S/C13H21NO.C2H3F3.C2H6/c1-3-5-7-12(6-4-2)11-15-13-8-9-14-10-13;1-2(3,4)5;1-2/h4-7,13-14H,2-3,8-11H2,1H3;1H3;1-2H3/b7-5-,12-6+;;.
What are the key properties of ethane;3-[(Z,2E)-2-prop-2-enylidenehex-3-enoxy]pyrrolidine;1,1,1-trifluoroethane?
ethane;3-[(Z,2E)-2-prop-2-enylidenehex-3-enoxy]pyrrolidine;1,1,1-trifluoroethane has a molecular weight of 321.43 g/mol, XLogP of 5.04, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;3-[(Z,2E)-2-prop-2-enylidenehex-3-enoxy]pyrrolidine;1,1,1-trifluoroethane is sourced from PubChem (CID 166100740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).