3-[(3E,5E)-5-(bromomethyl)hepta-3,5-dien-3-yl]oxy-6-fluorocyclohexene

C14H20BrFO — CID 89093933

IUPAC3-[(3E,5E)-5-(bromomethyl)hepta-3,5-dien-3-yl]oxy-6-fluorocyclohexene
SMILESC/C=C(\C=C(/CC)OC1C=CC(F)CC1)CBr
InChIInChI=1S/C14H20BrFO/c1-3-11(10-15)9-13(4-2)17-14-7-5-12(16)6-8-14/h3,5,7,9,12,14H,4,6,8,10H2,1-2H3/b11-3+,13-9+
InChIKeyDBTYINAGKGPDIY-IKVDTSIJSA-N
MW303.22 g/mol
LogP4.69
Rot. Bonds5

About 3-[(3E,5E)-5-(bromomethyl)hepta-3,5-dien-3-yl]oxy-6-fluorocyclohexene

3-[(3E,5E)-5-(bromomethyl)hepta-3,5-dien-3-yl]oxy-6-fluorocyclohexene (PubChem CID 89093933) has the molecular formula C14H20BrFO and a molecular weight of 303.22 g/mol. Its IUPAC name is 3-[(3E,5E)-5-(bromomethyl)hepta-3,5-dien-3-yl]oxy-6-fluorocyclohexene.

Molecular Properties

Compound Name3-[(3E,5E)-5-(bromomethyl)hepta-3,5-dien-3-yl]oxy-6-fluorocyclohexene
PubChem CID89093933
Molecular FormulaC14H20BrFO
Molecular Weight303.22 g/mol
Exact Mass302.07
IUPAC Name3-[(3E,5E)-5-(bromomethyl)hepta-3,5-dien-3-yl]oxy-6-fluorocyclohexene
SMILESC/C=C(\C=C(/CC)OC1C=CC(F)CC1)CBr
InChIInChI=1S/C14H20BrFO/c1-3-11(10-15)9-13(4-2)17-14-7-5-12(16)6-8-14/h3,5,7,9,12,14H,4,6,8,10H2,1-2H3/b11-3+,13-9+
InChIKeyDBTYINAGKGPDIY-IKVDTSIJSA-N
XLogP4.69
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.22
LogP ≤ 54.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 3-[(3E,5E)-5-(bromomethyl)hepta-3,5-dien-3-yl]oxy-6-fluorocyclohexene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[(3E,5E)-5-(bromomethyl)hepta-3,5-dien-3-yl]oxy-6-fluorocyclohexene?
The IUPAC name of 3-[(3E,5E)-5-(bromomethyl)hepta-3,5-dien-3-yl]oxy-6-fluorocyclohexene (CID 89093933) is 3-[(3E,5E)-5-(bromomethyl)hepta-3,5-dien-3-yl]oxy-6-fluorocyclohexene.
What is the SMILES notation for 3-[(3E,5E)-5-(bromomethyl)hepta-3,5-dien-3-yl]oxy-6-fluorocyclohexene?
The canonical SMILES for 3-[(3E,5E)-5-(bromomethyl)hepta-3,5-dien-3-yl]oxy-6-fluorocyclohexene is C/C=C(\C=C(/CC)OC1C=CC(F)CC1)CBr.
What is the InChIKey of 3-[(3E,5E)-5-(bromomethyl)hepta-3,5-dien-3-yl]oxy-6-fluorocyclohexene?
The InChIKey is DBTYINAGKGPDIY-IKVDTSIJSA-N. The full InChI is InChI=1S/C14H20BrFO/c1-3-11(10-15)9-13(4-2)17-14-7-5-12(16)6-8-14/h3,5,7,9,12,14H,4,6,8,10H2,1-2H3/b11-3+,13-9+.
What are the key properties of 3-[(3E,5E)-5-(bromomethyl)hepta-3,5-dien-3-yl]oxy-6-fluorocyclohexene?
3-[(3E,5E)-5-(bromomethyl)hepta-3,5-dien-3-yl]oxy-6-fluorocyclohexene has a molecular weight of 303.22 g/mol, XLogP of 4.69, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3E,5E)-5-(bromomethyl)hepta-3,5-dien-3-yl]oxy-6-fluorocyclohexene is sourced from PubChem (CID 89093933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).