6,6,7,7,8,8,9,9,9-nonafluoro-4-[(4,4,5,5,6,6,7,7,7-nonafluoro-2-prop-1-enylhept-2-enoxy)methyl]nona-2,4-diene

C20H16F18O — CID 139761691

IUPAC6,6,7,7,8,8,9,9,9-nonafluoro-4-[(4,4,5,5,6,6,7,7,7-nonafluoro-2-prop-1-enylhept-2-enoxy)methyl]nona-2,4-diene
SMILESCC=CC(=CC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)COCC(C=CC)=CC(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C20H16F18O/c1-3-5-11(7-13(21,22)15(25,26)17(29,30)19(33,34)35)9-39-10-12(6-4-2)8-14(23,24)16(27,28)18(31,32)20(36,37)38/h3-8H,9-10H2,1-2H3
InChIKeyUOSJRMQEUJPBOS-UHFFFAOYSA-N
MW614.31 g/mol
LogP8.94
Rot. Bonds12

About 6,6,7,7,8,8,9,9,9-nonafluoro-4-[(4,4,5,5,6,6,7,7,7-nonafluoro-2-prop-1-enylhept-2-enoxy)methyl]nona-2,4-diene

6,6,7,7,8,8,9,9,9-nonafluoro-4-[(4,4,5,5,6,6,7,7,7-nonafluoro-2-prop-1-enylhept-2-enoxy)methyl]nona-2,4-diene (PubChem CID 139761691) has the molecular formula C20H16F18O and a molecular weight of 614.31 g/mol. Its IUPAC name is 6,6,7,7,8,8,9,9,9-nonafluoro-4-[(4,4,5,5,6,6,7,7,7-nonafluoro-2-prop-1-enylhept-2-enoxy)methyl]nona-2,4-diene.

Molecular Properties

Compound Name6,6,7,7,8,8,9,9,9-nonafluoro-4-[(4,4,5,5,6,6,7,7,7-nonafluoro-2-prop-1-enylhept-2-enoxy)methyl]nona-2,4-diene
PubChem CID139761691
Molecular FormulaC20H16F18O
Molecular Weight614.31 g/mol
Exact Mass614.09
IUPAC Name6,6,7,7,8,8,9,9,9-nonafluoro-4-[(4,4,5,5,6,6,7,7,7-nonafluoro-2-prop-1-enylhept-2-enoxy)methyl]nona-2,4-diene
SMILESCC=CC(=CC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)COCC(C=CC)=CC(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C20H16F18O/c1-3-5-11(7-13(21,22)15(25,26)17(29,30)19(33,34)35)9-39-10-12(6-4-2)8-14(23,24)16(27,28)18(31,32)20(36,37)38/h3-8H,9-10H2,1-2H3
InChIKeyUOSJRMQEUJPBOS-UHFFFAOYSA-N
XLogP8.94
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.31
LogP ≤ 58.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 6,6,7,7,8,8,9,9,9-nonafluoro-4-[(4,4,5,5,6,6,7,7,7-nonafluoro-2-prop-1-enylhept-2-enoxy)methyl]nona-2,4-diene with MolForge

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Related Compounds

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CID 88986443
(3E)-2-ethoxy-4-(trifluoromethyl)hepta-1,3,6-triene
CID 89119646
4-[(1E)-1-fluoro-3-[(2Z,4Z)-1,1,3-trifluoro-2,5-dimethylhepta-2,4,6-trienoxy]buta-1,3-dienyl]-2-(trifluoromethyl)-3,6-dihydro-2H-pyran
CID 89259538
(3Z,5Z)-7-(1,1-difluoroethoxy)-4-ethylhepta-1,3,5-triene
CID 89381334
(6E,8E)-2,6-dimethyl-10,10-bis(2,2,2-trifluoroethoxy)undeca-2,6,8-triene
CID 90238429
(6E,8Z)-2,6-dimethyl-10,10-bis(2,2,2-trifluoroethoxy)undeca-2,6,8-triene
CID 90238931
(6Z,8E)-2,6-dimethyl-10,10-bis(2,2,2-trifluoroethoxy)undeca-2,6,8-triene
CID 90239188
(6Z,8Z)-2,6-dimethyl-10,10-bis(2,2,2-trifluoroethoxy)undeca-2,6,8-triene
CID 90239230
4,4,5,5,6,6,6-Heptafluoro-3-methyl-1-propoxyhex-2-ene
CID 90704672
1-Ethoxy-3-ethyl-4,4,5,5,6,6,6-heptafluorohex-2-ene
CID 91564501
1-Ethoxy-4,4,5,5,6,6,6-heptafluoro-3-methylhex-2-ene
CID 91803276

Frequently Asked Questions

What is the IUPAC name of 6,6,7,7,8,8,9,9,9-nonafluoro-4-[(4,4,5,5,6,6,7,7,7-nonafluoro-2-prop-1-enylhept-2-enoxy)methyl]nona-2,4-diene?
The IUPAC name of 6,6,7,7,8,8,9,9,9-nonafluoro-4-[(4,4,5,5,6,6,7,7,7-nonafluoro-2-prop-1-enylhept-2-enoxy)methyl]nona-2,4-diene (CID 139761691) is 6,6,7,7,8,8,9,9,9-nonafluoro-4-[(4,4,5,5,6,6,7,7,7-nonafluoro-2-prop-1-enylhept-2-enoxy)methyl]nona-2,4-diene.
What is the SMILES notation for 6,6,7,7,8,8,9,9,9-nonafluoro-4-[(4,4,5,5,6,6,7,7,7-nonafluoro-2-prop-1-enylhept-2-enoxy)methyl]nona-2,4-diene?
The canonical SMILES for 6,6,7,7,8,8,9,9,9-nonafluoro-4-[(4,4,5,5,6,6,7,7,7-nonafluoro-2-prop-1-enylhept-2-enoxy)methyl]nona-2,4-diene is CC=CC(=CC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)COCC(C=CC)=CC(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 6,6,7,7,8,8,9,9,9-nonafluoro-4-[(4,4,5,5,6,6,7,7,7-nonafluoro-2-prop-1-enylhept-2-enoxy)methyl]nona-2,4-diene?
The InChIKey is UOSJRMQEUJPBOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F18O/c1-3-5-11(7-13(21,22)15(25,26)17(29,30)19(33,34)35)9-39-10-12(6-4-2)8-14(23,24)16(27,28)18(31,32)20(36,37)38/h3-8H,9-10H2,1-2H3.
What are the key properties of 6,6,7,7,8,8,9,9,9-nonafluoro-4-[(4,4,5,5,6,6,7,7,7-nonafluoro-2-prop-1-enylhept-2-enoxy)methyl]nona-2,4-diene?
6,6,7,7,8,8,9,9,9-nonafluoro-4-[(4,4,5,5,6,6,7,7,7-nonafluoro-2-prop-1-enylhept-2-enoxy)methyl]nona-2,4-diene has a molecular weight of 614.31 g/mol, XLogP of 8.94, 12 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6,6,7,7,8,8,9,9,9-nonafluoro-4-[(4,4,5,5,6,6,7,7,7-nonafluoro-2-prop-1-enylhept-2-enoxy)methyl]nona-2,4-diene is sourced from PubChem (CID 139761691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).