ethane;(2Z,4E,7E)-5-ethenyl-7-[(Z)-prop-1-enyl]-6,6-bis(trifluoromethyl)deca-2,4,7-triene

C21H32F6 — CID 143322922

IUPACethane;(2Z,4E,7E)-5-ethenyl-7-[(Z)-prop-1-enyl]-6,6-bis(trifluoromethyl)deca-2,4,7-triene
SMILESC=C/C(=C\C=C/C)C(C(/C=C\C)=C/CC)(C(F)(F)F)C(F)(F)F.CC.CC
InChIInChI=1S/C17H20F6.2C2H6/c1-5-9-12-13(8-4)15(16(18,19)20,17(21,22)23)14(10-6-2)11-7-3;2*1-2/h5-6,8-12H,4,7H2,1-3H3;2*1-2H3/b9-5-,10-6-,13-12+,14-11+;;
InChIKeyAOOAUFFITSCVEC-QDXRIPHGSA-N
MW398.48 g/mol
LogP8.75
Rot. Bonds6

About ethane;(2Z,4E,7E)-5-ethenyl-7-[(Z)-prop-1-enyl]-6,6-bis(trifluoromethyl)deca-2,4,7-triene

ethane;(2Z,4E,7E)-5-ethenyl-7-[(Z)-prop-1-enyl]-6,6-bis(trifluoromethyl)deca-2,4,7-triene (PubChem CID 143322922) has the molecular formula C21H32F6 and a molecular weight of 398.48 g/mol. Its IUPAC name is ethane;(2Z,4E,7E)-5-ethenyl-7-[(Z)-prop-1-enyl]-6,6-bis(trifluoromethyl)deca-2,4,7-triene.

Molecular Properties

Compound Nameethane;(2Z,4E,7E)-5-ethenyl-7-[(Z)-prop-1-enyl]-6,6-bis(trifluoromethyl)deca-2,4,7-triene
PubChem CID143322922
Molecular FormulaC21H32F6
Molecular Weight398.48 g/mol
Exact Mass398.24
IUPAC Nameethane;(2Z,4E,7E)-5-ethenyl-7-[(Z)-prop-1-enyl]-6,6-bis(trifluoromethyl)deca-2,4,7-triene
SMILESC=C/C(=C\C=C/C)C(C(/C=C\C)=C/CC)(C(F)(F)F)C(F)(F)F.CC.CC
InChIInChI=1S/C17H20F6.2C2H6/c1-5-9-12-13(8-4)15(16(18,19)20,17(21,22)23)14(10-6-2)11-7-3;2*1-2/h5-6,8-12H,4,7H2,1-3H3;2*1-2H3/b9-5-,10-6-,13-12+,14-11+;;
InChIKeyAOOAUFFITSCVEC-QDXRIPHGSA-N
XLogP8.75
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.48
LogP ≤ 58.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

ethane;(3E,6E,8Z)-6-ethenyl-4-[(Z)-prop-1-enyl]-5,5-bis(trifluoromethyl)deca-1,3,6,8-tetraene
CID 145162819
(2Z,4E,7E,9Z)-5,7-bis[(Z)-prop-1-enyl]-6,6-bis(trifluoromethyl)undeca-2,4,7,9-tetraene
CID 135298694
(4E,6Z)-4-(trifluoromethyl)octa-2,4,6-triene
CID 146353509
ethane;(4E,6Z)-4-ethenyl-3,3-difluoro-2-methylocta-4,6-dien-2-ol
CID 164918182
ethane;ethene;(4E)-5-ethenyl-2,6,6-trimethylnona-2,4-diene;(E)-2-ethyl-3-[(Z)-prop-1-enyl]-2-propylhex-3-enenitrile
CID 177061136
(2Z,4E,6E)-4-(1,1,2-trifluoroethyl)nona-2,4,6-triene
CID 129041542
ethane;(2E,4Z)-3-(trifluoromethyl)hexa-2,4-diene
CID 144657278
(3E,7Z,9Z)-7-ethenyl-5,5-dimethyl-4-[(Z)-prop-1-enyl]undeca-1,3,7,9-tetraene
CID 143216884
(2E,4E,6E)-3,5-bis(trifluoromethyl)octa-2,4,6-triene
CID 143161230
(4E,6Z)-3,5-bis(trifluoromethyl)octa-2,4,6-triene
CID 173482598
6-but-3-en-2-ylidene-7-prop-1-enyldeca-2,4,7-triene
CID 151199646
ethane;(5E)-3-ethenylhepta-1,3,5-triene
CID 143978470

Frequently Asked Questions

What is the IUPAC name of ethane;(2Z,4E,7E)-5-ethenyl-7-[(Z)-prop-1-enyl]-6,6-bis(trifluoromethyl)deca-2,4,7-triene?
The IUPAC name of ethane;(2Z,4E,7E)-5-ethenyl-7-[(Z)-prop-1-enyl]-6,6-bis(trifluoromethyl)deca-2,4,7-triene (CID 143322922) is ethane;(2Z,4E,7E)-5-ethenyl-7-[(Z)-prop-1-enyl]-6,6-bis(trifluoromethyl)deca-2,4,7-triene.
What is the SMILES notation for ethane;(2Z,4E,7E)-5-ethenyl-7-[(Z)-prop-1-enyl]-6,6-bis(trifluoromethyl)deca-2,4,7-triene?
The canonical SMILES for ethane;(2Z,4E,7E)-5-ethenyl-7-[(Z)-prop-1-enyl]-6,6-bis(trifluoromethyl)deca-2,4,7-triene is C=C/C(=C\C=C/C)C(C(/C=C\C)=C/CC)(C(F)(F)F)C(F)(F)F.CC.CC.
What is the InChIKey of ethane;(2Z,4E,7E)-5-ethenyl-7-[(Z)-prop-1-enyl]-6,6-bis(trifluoromethyl)deca-2,4,7-triene?
The InChIKey is AOOAUFFITSCVEC-QDXRIPHGSA-N. The full InChI is InChI=1S/C17H20F6.2C2H6/c1-5-9-12-13(8-4)15(16(18,19)20,17(21,22)23)14(10-6-2)11-7-3;2*1-2/h5-6,8-12H,4,7H2,1-3H3;2*1-2H3/b9-5-,10-6-,13-12+,14-11+;;.
What are the key properties of ethane;(2Z,4E,7E)-5-ethenyl-7-[(Z)-prop-1-enyl]-6,6-bis(trifluoromethyl)deca-2,4,7-triene?
ethane;(2Z,4E,7E)-5-ethenyl-7-[(Z)-prop-1-enyl]-6,6-bis(trifluoromethyl)deca-2,4,7-triene has a molecular weight of 398.48 g/mol, XLogP of 8.75, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(2Z,4E,7E)-5-ethenyl-7-[(Z)-prop-1-enyl]-6,6-bis(trifluoromethyl)deca-2,4,7-triene is sourced from PubChem (CID 143322922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).