(3Z,5E)-5-bromo-3-tert-butyl-2-methoxy-8,8-dimethylnona-1,3,5-triene

C16H27BrO — CID 89105277

IUPAC(3Z,5E)-5-bromo-3-tert-butyl-2-methoxy-8,8-dimethylnona-1,3,5-triene
SMILESC=C(OC)/C(=C\C(Br)=C/CC(C)(C)C)C(C)(C)C
InChIInChI=1S/C16H27BrO/c1-12(18-8)14(16(5,6)7)11-13(17)9-10-15(2,3)4/h9,11H,1,10H2,2-8H3/b13-9+,14-11+
InChIKeyPIIMNFGTFHJUPT-IJFRVEDASA-N
MW315.30 g/mol
LogP5.83
Rot. Bonds4

About (3Z,5E)-5-bromo-3-tert-butyl-2-methoxy-8,8-dimethylnona-1,3,5-triene

(3Z,5E)-5-bromo-3-tert-butyl-2-methoxy-8,8-dimethylnona-1,3,5-triene (PubChem CID 89105277) has the molecular formula C16H27BrO and a molecular weight of 315.30 g/mol. Its IUPAC name is (3Z,5E)-5-bromo-3-tert-butyl-2-methoxy-8,8-dimethylnona-1,3,5-triene.

Molecular Properties

Compound Name(3Z,5E)-5-bromo-3-tert-butyl-2-methoxy-8,8-dimethylnona-1,3,5-triene
PubChem CID89105277
Molecular FormulaC16H27BrO
Molecular Weight315.30 g/mol
Exact Mass314.12
IUPAC Name(3Z,5E)-5-bromo-3-tert-butyl-2-methoxy-8,8-dimethylnona-1,3,5-triene
SMILESC=C(OC)/C(=C\C(Br)=C/CC(C)(C)C)C(C)(C)C
InChIInChI=1S/C16H27BrO/c1-12(18-8)14(16(5,6)7)11-13(17)9-10-15(2,3)4/h9,11H,1,10H2,2-8H3/b13-9+,14-11+
InChIKeyPIIMNFGTFHJUPT-IJFRVEDASA-N
XLogP5.83
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500315.30
LogP ≤ 55.83
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'}

Analyze (3Z,5E)-5-bromo-3-tert-butyl-2-methoxy-8,8-dimethylnona-1,3,5-triene 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 (3Z,5E)-5-bromo-3-tert-butyl-2-methoxy-8,8-dimethylnona-1,3,5-triene?
The IUPAC name of (3Z,5E)-5-bromo-3-tert-butyl-2-methoxy-8,8-dimethylnona-1,3,5-triene (CID 89105277) is (3Z,5E)-5-bromo-3-tert-butyl-2-methoxy-8,8-dimethylnona-1,3,5-triene.
What is the SMILES notation for (3Z,5E)-5-bromo-3-tert-butyl-2-methoxy-8,8-dimethylnona-1,3,5-triene?
The canonical SMILES for (3Z,5E)-5-bromo-3-tert-butyl-2-methoxy-8,8-dimethylnona-1,3,5-triene is C=C(OC)/C(=C\C(Br)=C/CC(C)(C)C)C(C)(C)C.
What is the InChIKey of (3Z,5E)-5-bromo-3-tert-butyl-2-methoxy-8,8-dimethylnona-1,3,5-triene?
The InChIKey is PIIMNFGTFHJUPT-IJFRVEDASA-N. The full InChI is InChI=1S/C16H27BrO/c1-12(18-8)14(16(5,6)7)11-13(17)9-10-15(2,3)4/h9,11H,1,10H2,2-8H3/b13-9+,14-11+.
What are the key properties of (3Z,5E)-5-bromo-3-tert-butyl-2-methoxy-8,8-dimethylnona-1,3,5-triene?
(3Z,5E)-5-bromo-3-tert-butyl-2-methoxy-8,8-dimethylnona-1,3,5-triene has a molecular weight of 315.30 g/mol, XLogP of 5.83, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z,5E)-5-bromo-3-tert-butyl-2-methoxy-8,8-dimethylnona-1,3,5-triene is sourced from PubChem (CID 89105277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).