(3Z,7Z)-9-bromo-2-ethoxy-3,4-difluoro-5,6-dimethylidenedeca-1,3,7,9-tetraene

C14H15BrF2O — CID 143773102

IUPAC(3Z,7Z)-9-bromo-2-ethoxy-3,4-difluoro-5,6-dimethylidenedeca-1,3,7,9-tetraene
SMILESC=C(Br)/C=C\C(=C)C(=C)/C(F)=C(/F)C(=C)OCC
InChIInChI=1S/C14H15BrF2O/c1-6-18-12(5)14(17)13(16)11(4)9(2)7-8-10(3)15/h7-8H,2-6H2,1H3/b8-7-,14-13-
InChIKeyOHXRUBMVUKUIEN-WRKWTSPFSA-N
MW317.17 g/mol
LogP5.26
Rot. Bonds7

About (3Z,7Z)-9-bromo-2-ethoxy-3,4-difluoro-5,6-dimethylidenedeca-1,3,7,9-tetraene

(3Z,7Z)-9-bromo-2-ethoxy-3,4-difluoro-5,6-dimethylidenedeca-1,3,7,9-tetraene (PubChem CID 143773102) has the molecular formula C14H15BrF2O and a molecular weight of 317.17 g/mol. Its IUPAC name is (3Z,7Z)-9-bromo-2-ethoxy-3,4-difluoro-5,6-dimethylidenedeca-1,3,7,9-tetraene.

Molecular Properties

Compound Name(3Z,7Z)-9-bromo-2-ethoxy-3,4-difluoro-5,6-dimethylidenedeca-1,3,7,9-tetraene
PubChem CID143773102
Molecular FormulaC14H15BrF2O
Molecular Weight317.17 g/mol
Exact Mass316.03
IUPAC Name(3Z,7Z)-9-bromo-2-ethoxy-3,4-difluoro-5,6-dimethylidenedeca-1,3,7,9-tetraene
SMILESC=C(Br)/C=C\C(=C)C(=C)/C(F)=C(/F)C(=C)OCC
InChIInChI=1S/C14H15BrF2O/c1-6-18-12(5)14(17)13(16)11(4)9(2)7-8-10(3)15/h7-8H,2-6H2,1H3/b8-7-,14-13-
InChIKeyOHXRUBMVUKUIEN-WRKWTSPFSA-N
XLogP5.26
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500317.17
LogP ≤ 55.26
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 (3Z,7Z)-9-bromo-2-ethoxy-3,4-difluoro-5,6-dimethylidenedeca-1,3,7,9-tetraene?
The IUPAC name of (3Z,7Z)-9-bromo-2-ethoxy-3,4-difluoro-5,6-dimethylidenedeca-1,3,7,9-tetraene (CID 143773102) is (3Z,7Z)-9-bromo-2-ethoxy-3,4-difluoro-5,6-dimethylidenedeca-1,3,7,9-tetraene.
What is the SMILES notation for (3Z,7Z)-9-bromo-2-ethoxy-3,4-difluoro-5,6-dimethylidenedeca-1,3,7,9-tetraene?
The canonical SMILES for (3Z,7Z)-9-bromo-2-ethoxy-3,4-difluoro-5,6-dimethylidenedeca-1,3,7,9-tetraene is C=C(Br)/C=C\C(=C)C(=C)/C(F)=C(/F)C(=C)OCC.
What is the InChIKey of (3Z,7Z)-9-bromo-2-ethoxy-3,4-difluoro-5,6-dimethylidenedeca-1,3,7,9-tetraene?
The InChIKey is OHXRUBMVUKUIEN-WRKWTSPFSA-N. The full InChI is InChI=1S/C14H15BrF2O/c1-6-18-12(5)14(17)13(16)11(4)9(2)7-8-10(3)15/h7-8H,2-6H2,1H3/b8-7-,14-13-.
What are the key properties of (3Z,7Z)-9-bromo-2-ethoxy-3,4-difluoro-5,6-dimethylidenedeca-1,3,7,9-tetraene?
(3Z,7Z)-9-bromo-2-ethoxy-3,4-difluoro-5,6-dimethylidenedeca-1,3,7,9-tetraene has a molecular weight of 317.17 g/mol, XLogP of 5.26, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z,7Z)-9-bromo-2-ethoxy-3,4-difluoro-5,6-dimethylidenedeca-1,3,7,9-tetraene is sourced from PubChem (CID 143773102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).