(2Z,4E)-1,1,1,6,7,8,9,9,9-nonafluoro-2-methyl-8-(prop-2-enoxymethyl)-6-(trifluoromethyl)nona-2,4-diene

C15H14F12O — CID 59689370

IUPAC(2Z,4E)-1,1,1,6,7,8,9,9,9-nonafluoro-2-methyl-8-(prop-2-enoxymethyl)-6-(trifluoromethyl)nona-2,4-diene
SMILESC=CCOCC(F)(C(F)C(F)(/C=C/C=C(/C)C(F)(F)F)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C15H14F12O/c1-3-7-28-8-12(18,15(25,26)27)10(16)11(17,14(22,23)24)6-4-5-9(2)13(19,20)21/h3-6,10H,1,7-8H2,2H3/b6-4+,9-5-
InChIKeyAJBFBKCPFSDKTP-FBTALVJDSA-N
MW438.25 g/mol
LogP6.13
Rot. Bonds8

About (2Z,4E)-1,1,1,6,7,8,9,9,9-nonafluoro-2-methyl-8-(prop-2-enoxymethyl)-6-(trifluoromethyl)nona-2,4-diene

(2Z,4E)-1,1,1,6,7,8,9,9,9-nonafluoro-2-methyl-8-(prop-2-enoxymethyl)-6-(trifluoromethyl)nona-2,4-diene (PubChem CID 59689370) has the molecular formula C15H14F12O and a molecular weight of 438.25 g/mol. Its IUPAC name is (2Z,4E)-1,1,1,6,7,8,9,9,9-nonafluoro-2-methyl-8-(prop-2-enoxymethyl)-6-(trifluoromethyl)nona-2,4-diene.

Molecular Properties

Compound Name(2Z,4E)-1,1,1,6,7,8,9,9,9-nonafluoro-2-methyl-8-(prop-2-enoxymethyl)-6-(trifluoromethyl)nona-2,4-diene
PubChem CID59689370
Molecular FormulaC15H14F12O
Molecular Weight438.25 g/mol
Exact Mass438.09
IUPAC Name(2Z,4E)-1,1,1,6,7,8,9,9,9-nonafluoro-2-methyl-8-(prop-2-enoxymethyl)-6-(trifluoromethyl)nona-2,4-diene
SMILESC=CCOCC(F)(C(F)C(F)(/C=C/C=C(/C)C(F)(F)F)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C15H14F12O/c1-3-7-28-8-12(18,15(25,26)27)10(16)11(17,14(22,23)24)6-4-5-9(2)13(19,20)21/h3-6,10H,1,7-8H2,2H3/b6-4+,9-5-
InChIKeyAJBFBKCPFSDKTP-FBTALVJDSA-N
XLogP6.13
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.25
LogP ≤ 56.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (2Z,4E)-1,1,1,6,7,8,9,9,9-nonafluoro-2-methyl-8-(prop-2-enoxymethyl)-6-(trifluoromethyl)nona-2,4-diene with MolForge

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Related Compounds

3-Trifluoromethyl-1-ethoxystyrene
CID 18469472
5-Methyl-6-methylidene-4,7-bis(trifluoromethoxymethyl)nona-2,4,7-triene
CID 124024739
5-Butoxy-5-ethenyl-1,3-bis(trifluoromethyl)cyclohexa-1,3-diene
CID 139847393
5-Ethoxy-1-ethyl-2-fluoro-5-methyl-3-(trifluoromethyl)cyclopenta-1,3-diene
CID 156283328
1-(Trifluoromethoxymethyl)cyclohexa-1,3-diene
CID 163539253
(3Z)-3-ethylidene-6-(1,1,1-trifluoro-2-methylhex-5-en-2-yl)oxyhex-1-ene
CID 167079827
(2E,4Z,8Z)-3-fluoro-6-methylidene-1-(2,2,2-trifluoroethoxy)deca-2,4,8-triene
CID 167082407
3,7-Dimethyl-3-(2,2,2-trifluoroethoxy)octa-1,6-diene
CID 121002057
(3E,5E)-3-fluoro-8-(methoxymethyl)-6-methylnona-1,3,5,8-tetraene
CID 143539597
5-Ethenyl-4,4-difluoro-6-prop-1-en-2-yl-2,3-dihydropyran
CID 155688027
4-Fluoro-1-methyl-3-methylidene-4-(1,2,2-trifluoro-2-prop-2-enoxyethyl)cyclobutene
CID 162550076

Frequently Asked Questions

What is the IUPAC name of (2Z,4E)-1,1,1,6,7,8,9,9,9-nonafluoro-2-methyl-8-(prop-2-enoxymethyl)-6-(trifluoromethyl)nona-2,4-diene?
The IUPAC name of (2Z,4E)-1,1,1,6,7,8,9,9,9-nonafluoro-2-methyl-8-(prop-2-enoxymethyl)-6-(trifluoromethyl)nona-2,4-diene (CID 59689370) is (2Z,4E)-1,1,1,6,7,8,9,9,9-nonafluoro-2-methyl-8-(prop-2-enoxymethyl)-6-(trifluoromethyl)nona-2,4-diene.
What is the SMILES notation for (2Z,4E)-1,1,1,6,7,8,9,9,9-nonafluoro-2-methyl-8-(prop-2-enoxymethyl)-6-(trifluoromethyl)nona-2,4-diene?
The canonical SMILES for (2Z,4E)-1,1,1,6,7,8,9,9,9-nonafluoro-2-methyl-8-(prop-2-enoxymethyl)-6-(trifluoromethyl)nona-2,4-diene is C=CCOCC(F)(C(F)C(F)(/C=C/C=C(/C)C(F)(F)F)C(F)(F)F)C(F)(F)F.
What is the InChIKey of (2Z,4E)-1,1,1,6,7,8,9,9,9-nonafluoro-2-methyl-8-(prop-2-enoxymethyl)-6-(trifluoromethyl)nona-2,4-diene?
The InChIKey is AJBFBKCPFSDKTP-FBTALVJDSA-N. The full InChI is InChI=1S/C15H14F12O/c1-3-7-28-8-12(18,15(25,26)27)10(16)11(17,14(22,23)24)6-4-5-9(2)13(19,20)21/h3-6,10H,1,7-8H2,2H3/b6-4+,9-5-.
What are the key properties of (2Z,4E)-1,1,1,6,7,8,9,9,9-nonafluoro-2-methyl-8-(prop-2-enoxymethyl)-6-(trifluoromethyl)nona-2,4-diene?
(2Z,4E)-1,1,1,6,7,8,9,9,9-nonafluoro-2-methyl-8-(prop-2-enoxymethyl)-6-(trifluoromethyl)nona-2,4-diene has a molecular weight of 438.25 g/mol, XLogP of 6.13, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,4E)-1,1,1,6,7,8,9,9,9-nonafluoro-2-methyl-8-(prop-2-enoxymethyl)-6-(trifluoromethyl)nona-2,4-diene is sourced from PubChem (CID 59689370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).