1-[(3Z,7Z)-9-ethoxy-7,8-difluoro-5,6-dimethylidenedeca-1,3,7,9-tetraen-2-yl]-3-fluorocyclohexa-1,3-diene

C20H21F3O — CID 143772899

IUPAC1-[(3Z,7Z)-9-ethoxy-7,8-difluoro-5,6-dimethylidenedeca-1,3,7,9-tetraen-2-yl]-3-fluorocyclohexa-1,3-diene
SMILESC=C(/C=C\C(=C)C1=CC(F)=CCC1)C(=C)/C(F)=C(\F)C(=C)OCC
InChIInChI=1S/C20H21F3O/c1-6-24-16(5)20(23)19(22)15(4)13(2)10-11-14(3)17-8-7-9-18(21)12-17/h9-12H,2-8H2,1H3/b11-10-,20-19-
InChIKeyXRRUQIODOYQYHQ-WTIALUBOSA-N
MW334.38 g/mol
LogP6.49
Rot. Bonds8

About 1-[(3Z,7Z)-9-ethoxy-7,8-difluoro-5,6-dimethylidenedeca-1,3,7,9-tetraen-2-yl]-3-fluorocyclohexa-1,3-diene

1-[(3Z,7Z)-9-ethoxy-7,8-difluoro-5,6-dimethylidenedeca-1,3,7,9-tetraen-2-yl]-3-fluorocyclohexa-1,3-diene (PubChem CID 143772899) has the molecular formula C20H21F3O and a molecular weight of 334.38 g/mol. Its IUPAC name is 1-[(3Z,7Z)-9-ethoxy-7,8-difluoro-5,6-dimethylidenedeca-1,3,7,9-tetraen-2-yl]-3-fluorocyclohexa-1,3-diene.

Molecular Properties

Compound Name1-[(3Z,7Z)-9-ethoxy-7,8-difluoro-5,6-dimethylidenedeca-1,3,7,9-tetraen-2-yl]-3-fluorocyclohexa-1,3-diene
PubChem CID143772899
Molecular FormulaC20H21F3O
Molecular Weight334.38 g/mol
Exact Mass334.15
IUPAC Name1-[(3Z,7Z)-9-ethoxy-7,8-difluoro-5,6-dimethylidenedeca-1,3,7,9-tetraen-2-yl]-3-fluorocyclohexa-1,3-diene
SMILESC=C(/C=C\C(=C)C1=CC(F)=CCC1)C(=C)/C(F)=C(\F)C(=C)OCC
InChIInChI=1S/C20H21F3O/c1-6-24-16(5)20(23)19(22)15(4)13(2)10-11-14(3)17-8-7-9-18(21)12-17/h9-12H,2-8H2,1H3/b11-10-,20-19-
InChIKeyXRRUQIODOYQYHQ-WTIALUBOSA-N
XLogP6.49
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500334.38
LogP ≤ 56.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(3Z,7Z)-9-ethoxy-7,8-difluoro-5,6-dimethylidenedeca-1,3,7,9-tetraen-2-yl]-3-fluorocyclohexa-1,3-diene?
The IUPAC name of 1-[(3Z,7Z)-9-ethoxy-7,8-difluoro-5,6-dimethylidenedeca-1,3,7,9-tetraen-2-yl]-3-fluorocyclohexa-1,3-diene (CID 143772899) is 1-[(3Z,7Z)-9-ethoxy-7,8-difluoro-5,6-dimethylidenedeca-1,3,7,9-tetraen-2-yl]-3-fluorocyclohexa-1,3-diene.
What is the SMILES notation for 1-[(3Z,7Z)-9-ethoxy-7,8-difluoro-5,6-dimethylidenedeca-1,3,7,9-tetraen-2-yl]-3-fluorocyclohexa-1,3-diene?
The canonical SMILES for 1-[(3Z,7Z)-9-ethoxy-7,8-difluoro-5,6-dimethylidenedeca-1,3,7,9-tetraen-2-yl]-3-fluorocyclohexa-1,3-diene is C=C(/C=C\C(=C)C1=CC(F)=CCC1)C(=C)/C(F)=C(\F)C(=C)OCC.
What is the InChIKey of 1-[(3Z,7Z)-9-ethoxy-7,8-difluoro-5,6-dimethylidenedeca-1,3,7,9-tetraen-2-yl]-3-fluorocyclohexa-1,3-diene?
The InChIKey is XRRUQIODOYQYHQ-WTIALUBOSA-N. The full InChI is InChI=1S/C20H21F3O/c1-6-24-16(5)20(23)19(22)15(4)13(2)10-11-14(3)17-8-7-9-18(21)12-17/h9-12H,2-8H2,1H3/b11-10-,20-19-.
What are the key properties of 1-[(3Z,7Z)-9-ethoxy-7,8-difluoro-5,6-dimethylidenedeca-1,3,7,9-tetraen-2-yl]-3-fluorocyclohexa-1,3-diene?
1-[(3Z,7Z)-9-ethoxy-7,8-difluoro-5,6-dimethylidenedeca-1,3,7,9-tetraen-2-yl]-3-fluorocyclohexa-1,3-diene has a molecular weight of 334.38 g/mol, XLogP of 6.49, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3Z,7Z)-9-ethoxy-7,8-difluoro-5,6-dimethylidenedeca-1,3,7,9-tetraen-2-yl]-3-fluorocyclohexa-1,3-diene is sourced from PubChem (CID 143772899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).