1,3-dibromo-4,4-dimethoxybuta-1,2-diene

C6H8Br2O2 — CID 15399304

IUPAC1,3-dibromo-4,4-dimethoxybuta-1,2-diene
SMILESCOC(OC)C(Br)=C=CBr
InChIInChI=1S/C6H8Br2O2/c1-9-6(10-2)5(8)3-4-7/h4,6H,1-2H3
InChIKeyJDMVXZHSWWNKCS-UHFFFAOYSA-N
MW271.94 g/mol
LogP2.39
Rot. Bonds3

About 1,3-dibromo-4,4-dimethoxybuta-1,2-diene

1,3-dibromo-4,4-dimethoxybuta-1,2-diene (PubChem CID 15399304) has the molecular formula C6H8Br2O2 and a molecular weight of 271.94 g/mol. Its IUPAC name is 1,3-dibromo-4,4-dimethoxybuta-1,2-diene.

Molecular Properties

Compound Name1,3-dibromo-4,4-dimethoxybuta-1,2-diene
PubChem CID15399304
Molecular FormulaC6H8Br2O2
Molecular Weight271.94 g/mol
Exact Mass269.89
IUPAC Name1,3-dibromo-4,4-dimethoxybuta-1,2-diene
SMILESCOC(OC)C(Br)=C=CBr
InChIInChI=1S/C6H8Br2O2/c1-9-6(10-2)5(8)3-4-7/h4,6H,1-2H3
InChIKeyJDMVXZHSWWNKCS-UHFFFAOYSA-N
XLogP2.39
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.94
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

2-Bromopropenal diethyl acetal
CID 11805934
4-(2,2-Dibromo-1-ethoxypropoxy)buta-1,2-diene
CID 11120583
2-Bromo-3,3-dimethoxyprop-1-ene
CID 14594989
1-Bromo-3,3-dimethoxy-2-methylprop-1-ene
CID 12700312
(Z)-2-bromo-1,3,3-trimethoxyprop-1-ene
CID 19833792
2-Bromo-1,3,3-trimethoxyprop-1-ene
CID 54102579
1-Bromo-3,3-dimethoxyprop-1-ene
CID 57312113
CID 71401843
CID 71401843
(1Z,3E)-1,2,3,4-tetrabromo-5,5-dimethoxypenta-1,3-diene
CID 88783589
1,2,3,4-Tetrabromo-5,5-dimethoxypenta-1,3-diene
CID 140326770
(E)-1,2-dibromo-3-[[(E)-2,3-dibromoprop-2-enoxy]methoxy]prop-1-ene
CID 176042498
1,2-Dibromo-3-(methoxymethoxy)prop-1-ene
CID 176042511

Frequently Asked Questions

What is the IUPAC name of 1,3-dibromo-4,4-dimethoxybuta-1,2-diene?
The IUPAC name of 1,3-dibromo-4,4-dimethoxybuta-1,2-diene (CID 15399304) is 1,3-dibromo-4,4-dimethoxybuta-1,2-diene.
What is the SMILES notation for 1,3-dibromo-4,4-dimethoxybuta-1,2-diene?
The canonical SMILES for 1,3-dibromo-4,4-dimethoxybuta-1,2-diene is COC(OC)C(Br)=C=CBr.
What is the InChIKey of 1,3-dibromo-4,4-dimethoxybuta-1,2-diene?
The InChIKey is JDMVXZHSWWNKCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8Br2O2/c1-9-6(10-2)5(8)3-4-7/h4,6H,1-2H3.
What are the key properties of 1,3-dibromo-4,4-dimethoxybuta-1,2-diene?
1,3-dibromo-4,4-dimethoxybuta-1,2-diene has a molecular weight of 271.94 g/mol, XLogP of 2.39, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dibromo-4,4-dimethoxybuta-1,2-diene is sourced from PubChem (CID 15399304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).