4,17-difluoro-3,6,7,10,15,18-hexamethyl-11,14-dimethylideneicosa-3,5,7,9,12,15,17-heptaene-2,19-dione

C28H34F2O2 — CID 123981355

IUPAC4,17-difluoro-3,6,7,10,15,18-hexamethyl-11,14-dimethylideneicosa-3,5,7,9,12,15,17-heptaene-2,19-dione
SMILESC=C(C=CC(=C)C(C)=CC(F)=C(C)C(C)=O)C(C)=CC=C(C)C(C)=CC(F)=C(C)C(C)=O
InChIInChI=1S/C28H34F2O2/c1-17(11-13-19(3)21(5)15-27(29)23(7)25(9)31)18(2)12-14-20(4)22(6)16-28(30)24(8)26(10)32/h11-16H,1,3H2,2,4-10H3
InChIKeyCGXDXDJRFHIXNB-UHFFFAOYSA-N
MW440.57 g/mol
LogP8.11
Rot. Bonds10

About 4,17-difluoro-3,6,7,10,15,18-hexamethyl-11,14-dimethylideneicosa-3,5,7,9,12,15,17-heptaene-2,19-dione

4,17-difluoro-3,6,7,10,15,18-hexamethyl-11,14-dimethylideneicosa-3,5,7,9,12,15,17-heptaene-2,19-dione (PubChem CID 123981355) has the molecular formula C28H34F2O2 and a molecular weight of 440.57 g/mol. Its IUPAC name is 4,17-difluoro-3,6,7,10,15,18-hexamethyl-11,14-dimethylideneicosa-3,5,7,9,12,15,17-heptaene-2,19-dione.

Molecular Properties

Compound Name4,17-difluoro-3,6,7,10,15,18-hexamethyl-11,14-dimethylideneicosa-3,5,7,9,12,15,17-heptaene-2,19-dione
PubChem CID123981355
Molecular FormulaC28H34F2O2
Molecular Weight440.57 g/mol
Exact Mass440.25
IUPAC Name4,17-difluoro-3,6,7,10,15,18-hexamethyl-11,14-dimethylideneicosa-3,5,7,9,12,15,17-heptaene-2,19-dione
SMILESC=C(C=CC(=C)C(C)=CC(F)=C(C)C(C)=O)C(C)=CC=C(C)C(C)=CC(F)=C(C)C(C)=O
InChIInChI=1S/C28H34F2O2/c1-17(11-13-19(3)21(5)15-27(29)23(7)25(9)31)18(2)12-14-20(4)22(6)16-28(30)24(8)26(10)32/h11-16H,1,3H2,2,4-10H3
InChIKeyCGXDXDJRFHIXNB-UHFFFAOYSA-N
XLogP8.11
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.57
LogP ≤ 58.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

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(3E,5E)-6-fluoro-3-methylocta-3,5,7-trien-2-one
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(3Z)-5-methyl-2-methylidenehexa-3,5-dienoic acid
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(3Z,7Z)-2-fluoro-9-methyl-5,6-dimethylidenedeca-1,3,7,9-tetraene
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(3E)-3,6-dimethyl-5-methylidenehepta-3,6-dien-2-one
CID 143344295
2,9-dimethyl-5,6-dimethylidenedeca-1,3,7,9-tetraene
CID 123828527
(3Z,7Z)-2,5,6,9-tetramethylidenedeca-3,7-dienedioic acid
CID 142923981
(5Z)-2-fluoro-10-methyl-3,4,7,8-tetramethylideneundeca-1,5,9-triene
CID 143773264
(3Z,7Z)-2-fluoro-4,9-dimethyl-5,6-dimethylidenedeca-1,3,7,9-tetraene
CID 145480540
(3Z)-5-bromo-3-(1-fluoroethenyl)hexa-3,5-dien-2-one
CID 143571697
4-fluoro-2,5-dimethylhexa-2,4-dienoic acid
CID 123990664

Frequently Asked Questions

What is the IUPAC name of 4,17-difluoro-3,6,7,10,15,18-hexamethyl-11,14-dimethylideneicosa-3,5,7,9,12,15,17-heptaene-2,19-dione?
The IUPAC name of 4,17-difluoro-3,6,7,10,15,18-hexamethyl-11,14-dimethylideneicosa-3,5,7,9,12,15,17-heptaene-2,19-dione (CID 123981355) is 4,17-difluoro-3,6,7,10,15,18-hexamethyl-11,14-dimethylideneicosa-3,5,7,9,12,15,17-heptaene-2,19-dione.
What is the SMILES notation for 4,17-difluoro-3,6,7,10,15,18-hexamethyl-11,14-dimethylideneicosa-3,5,7,9,12,15,17-heptaene-2,19-dione?
The canonical SMILES for 4,17-difluoro-3,6,7,10,15,18-hexamethyl-11,14-dimethylideneicosa-3,5,7,9,12,15,17-heptaene-2,19-dione is C=C(C=CC(=C)C(C)=CC(F)=C(C)C(C)=O)C(C)=CC=C(C)C(C)=CC(F)=C(C)C(C)=O.
What is the InChIKey of 4,17-difluoro-3,6,7,10,15,18-hexamethyl-11,14-dimethylideneicosa-3,5,7,9,12,15,17-heptaene-2,19-dione?
The InChIKey is CGXDXDJRFHIXNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34F2O2/c1-17(11-13-19(3)21(5)15-27(29)23(7)25(9)31)18(2)12-14-20(4)22(6)16-28(30)24(8)26(10)32/h11-16H,1,3H2,2,4-10H3.
What are the key properties of 4,17-difluoro-3,6,7,10,15,18-hexamethyl-11,14-dimethylideneicosa-3,5,7,9,12,15,17-heptaene-2,19-dione?
4,17-difluoro-3,6,7,10,15,18-hexamethyl-11,14-dimethylideneicosa-3,5,7,9,12,15,17-heptaene-2,19-dione has a molecular weight of 440.57 g/mol, XLogP of 8.11, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,17-difluoro-3,6,7,10,15,18-hexamethyl-11,14-dimethylideneicosa-3,5,7,9,12,15,17-heptaene-2,19-dione is sourced from PubChem (CID 123981355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).