(4E,6Z)-1,5-dibromo-3-methylideneocta-4,6-dien-1-yne

C9H8Br2 — CID 166937977

IUPAC(4E,6Z)-1,5-dibromo-3-methylideneocta-4,6-dien-1-yne
SMILESC=C(C#CBr)/C=C(Br)\C=C/C
InChIInChI=1S/C9H8Br2/c1-3-4-9(11)7-8(2)5-6-10/h3-4,7H,2H2,1H3/b4-3-,9-7+
InChIKeyBBSFZLBMZLMSGA-GAWLIRPZSA-N
MW275.97 g/mol
LogP3.75
Rot. Bonds2

About (4E,6Z)-1,5-dibromo-3-methylideneocta-4,6-dien-1-yne

(4E,6Z)-1,5-dibromo-3-methylideneocta-4,6-dien-1-yne (PubChem CID 166937977) has the molecular formula C9H8Br2 and a molecular weight of 275.97 g/mol. Its IUPAC name is (4E,6Z)-1,5-dibromo-3-methylideneocta-4,6-dien-1-yne.

Molecular Properties

Compound Name(4E,6Z)-1,5-dibromo-3-methylideneocta-4,6-dien-1-yne
PubChem CID166937977
Molecular FormulaC9H8Br2
Molecular Weight275.97 g/mol
Exact Mass273.90
IUPAC Name(4E,6Z)-1,5-dibromo-3-methylideneocta-4,6-dien-1-yne
SMILESC=C(C#CBr)/C=C(Br)\C=C/C
InChIInChI=1S/C9H8Br2/c1-3-4-9(11)7-8(2)5-6-10/h3-4,7H,2H2,1H3/b4-3-,9-7+
InChIKeyBBSFZLBMZLMSGA-GAWLIRPZSA-N
XLogP3.75
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.97
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze (4E,6Z)-1,5-dibromo-3-methylideneocta-4,6-dien-1-yne with MolForge

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

Launch Full Analysis

Related Compounds

(3E,5Z)-2,4-dibromohepta-1,3,5-triene
CID 156818612
(3Z)-2-bromopenta-1,3-diene
CID 89363869
(3E,5Z)-2-bromo-4-fluorohepta-1,3,5-triene
CID 142091470
(2Z,4E,6E)-4-bromoocta-2,4,6-triene
CID 89381350
(4E,6Z)-5-bromo-2-methylocta-2,4,6-triene
CID 142113249
5-bromo-2-methylocta-2,4,6-triene
CID 90964929
(3Z,5Z)-4-bromo-2-methylhepta-1,3,5-trien-3-ol
CID 88945187
N-[(3E,5Z)-4-bromohepta-1,3,5-trien-2-yl]-3-(4-methylpiperazin-1-yl)propanamide
CID 168985200
(3Z,5E)-5-bromo-2-methylhepta-1,3,5-triene;ethane
CID 144637545
hepta-2,5-dien-4-one
CID 54179619
ethane;(3E)-2-methylpenta-1,3-diene
CID 143682849
ethane;(3Z)-2-methylpenta-1,3-diene
CID 142023424

Frequently Asked Questions

What is the IUPAC name of (4E,6Z)-1,5-dibromo-3-methylideneocta-4,6-dien-1-yne?
The IUPAC name of (4E,6Z)-1,5-dibromo-3-methylideneocta-4,6-dien-1-yne (CID 166937977) is (4E,6Z)-1,5-dibromo-3-methylideneocta-4,6-dien-1-yne.
What is the SMILES notation for (4E,6Z)-1,5-dibromo-3-methylideneocta-4,6-dien-1-yne?
The canonical SMILES for (4E,6Z)-1,5-dibromo-3-methylideneocta-4,6-dien-1-yne is C=C(C#CBr)/C=C(Br)\C=C/C.
What is the InChIKey of (4E,6Z)-1,5-dibromo-3-methylideneocta-4,6-dien-1-yne?
The InChIKey is BBSFZLBMZLMSGA-GAWLIRPZSA-N. The full InChI is InChI=1S/C9H8Br2/c1-3-4-9(11)7-8(2)5-6-10/h3-4,7H,2H2,1H3/b4-3-,9-7+.
What are the key properties of (4E,6Z)-1,5-dibromo-3-methylideneocta-4,6-dien-1-yne?
(4E,6Z)-1,5-dibromo-3-methylideneocta-4,6-dien-1-yne has a molecular weight of 275.97 g/mol, XLogP of 3.75, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (4E,6Z)-1,5-dibromo-3-methylideneocta-4,6-dien-1-yne is sourced from PubChem (CID 166937977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).