2-fluoro-4-[(3Z)-7-fluoro-5,6-dimethylideneocta-1,3,7-trien-2-yl]-1-(1-methoxyethyl)cyclohexa-1,3-diene

C19H22F2O — CID 143772912

IUPAC2-fluoro-4-[(3Z)-7-fluoro-5,6-dimethylideneocta-1,3,7-trien-2-yl]-1-(1-methoxyethyl)cyclohexa-1,3-diene
SMILESC=C(F)C(=C)C(=C)/C=C\C(=C)C1=CC(F)=C(C(C)OC)CC1
InChIInChI=1S/C19H22F2O/c1-12(14(3)15(4)20)7-8-13(2)17-9-10-18(16(5)22-6)19(21)11-17/h7-8,11,16H,1-4,9-10H2,5-6H3/b8-7-
InChIKeyILPUCNWTSCQGDJ-FPLPWBNLSA-N
MW304.38 g/mol
LogP5.67
Rot. Bonds7

About 2-fluoro-4-[(3Z)-7-fluoro-5,6-dimethylideneocta-1,3,7-trien-2-yl]-1-(1-methoxyethyl)cyclohexa-1,3-diene

2-fluoro-4-[(3Z)-7-fluoro-5,6-dimethylideneocta-1,3,7-trien-2-yl]-1-(1-methoxyethyl)cyclohexa-1,3-diene (PubChem CID 143772912) has the molecular formula C19H22F2O and a molecular weight of 304.38 g/mol. Its IUPAC name is 2-fluoro-4-[(3Z)-7-fluoro-5,6-dimethylideneocta-1,3,7-trien-2-yl]-1-(1-methoxyethyl)cyclohexa-1,3-diene.

Molecular Properties

Compound Name2-fluoro-4-[(3Z)-7-fluoro-5,6-dimethylideneocta-1,3,7-trien-2-yl]-1-(1-methoxyethyl)cyclohexa-1,3-diene
PubChem CID143772912
Molecular FormulaC19H22F2O
Molecular Weight304.38 g/mol
Exact Mass304.16
IUPAC Name2-fluoro-4-[(3Z)-7-fluoro-5,6-dimethylideneocta-1,3,7-trien-2-yl]-1-(1-methoxyethyl)cyclohexa-1,3-diene
SMILESC=C(F)C(=C)C(=C)/C=C\C(=C)C1=CC(F)=C(C(C)OC)CC1
InChIInChI=1S/C19H22F2O/c1-12(14(3)15(4)20)7-8-13(2)17-9-10-18(16(5)22-6)19(21)11-17/h7-8,11,16H,1-4,9-10H2,5-6H3/b8-7-
InChIKeyILPUCNWTSCQGDJ-FPLPWBNLSA-N
XLogP5.67
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500304.38
LogP ≤ 55.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-[(3Z)-7-fluoro-5,6-dimethylideneocta-1,3,7-trien-2-yl]-1-(1-methoxyethyl)cyclohexa-1,3-diene?
The IUPAC name of 2-fluoro-4-[(3Z)-7-fluoro-5,6-dimethylideneocta-1,3,7-trien-2-yl]-1-(1-methoxyethyl)cyclohexa-1,3-diene (CID 143772912) is 2-fluoro-4-[(3Z)-7-fluoro-5,6-dimethylideneocta-1,3,7-trien-2-yl]-1-(1-methoxyethyl)cyclohexa-1,3-diene.
What is the SMILES notation for 2-fluoro-4-[(3Z)-7-fluoro-5,6-dimethylideneocta-1,3,7-trien-2-yl]-1-(1-methoxyethyl)cyclohexa-1,3-diene?
The canonical SMILES for 2-fluoro-4-[(3Z)-7-fluoro-5,6-dimethylideneocta-1,3,7-trien-2-yl]-1-(1-methoxyethyl)cyclohexa-1,3-diene is C=C(F)C(=C)C(=C)/C=C\C(=C)C1=CC(F)=C(C(C)OC)CC1.
What is the InChIKey of 2-fluoro-4-[(3Z)-7-fluoro-5,6-dimethylideneocta-1,3,7-trien-2-yl]-1-(1-methoxyethyl)cyclohexa-1,3-diene?
The InChIKey is ILPUCNWTSCQGDJ-FPLPWBNLSA-N. The full InChI is InChI=1S/C19H22F2O/c1-12(14(3)15(4)20)7-8-13(2)17-9-10-18(16(5)22-6)19(21)11-17/h7-8,11,16H,1-4,9-10H2,5-6H3/b8-7-.
What are the key properties of 2-fluoro-4-[(3Z)-7-fluoro-5,6-dimethylideneocta-1,3,7-trien-2-yl]-1-(1-methoxyethyl)cyclohexa-1,3-diene?
2-fluoro-4-[(3Z)-7-fluoro-5,6-dimethylideneocta-1,3,7-trien-2-yl]-1-(1-methoxyethyl)cyclohexa-1,3-diene has a molecular weight of 304.38 g/mol, XLogP of 5.67, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-[(3Z)-7-fluoro-5,6-dimethylideneocta-1,3,7-trien-2-yl]-1-(1-methoxyethyl)cyclohexa-1,3-diene is sourced from PubChem (CID 143772912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).