1,10,11,12-tetrabromo-2,9-dibutyl-4,7-dioxadispiro[4.0.46.25]dodeca-1,9-diene-3,8-dione

C18H20Br4O4 — CID 72754474

IUPAC1,10,11,12-tetrabromo-2,9-dibutyl-4,7-dioxadispiro[4.0.46.25]dodeca-1,9-diene-3,8-dione
SMILESCCCCC1=C(Br)C2(OC1=O)C(Br)C(Br)C21OC(=O)C(CCCC)=C1Br
InChIInChI=1S/C18H20Br4O4/c1-3-5-7-9-11(19)17(25-15(9)23)13(21)14(22)18(17)12(20)10(8-6-4-2)16(24)26-18/h13-14H,3-8H2,1-2H3
InChIKeyDFESJTKMRBQMAZ-UHFFFAOYSA-N
MW619.97 g/mol
LogP5.80
Rot. Bonds6

About 1,10,11,12-tetrabromo-2,9-dibutyl-4,7-dioxadispiro[4.0.46.25]dodeca-1,9-diene-3,8-dione

1,10,11,12-tetrabromo-2,9-dibutyl-4,7-dioxadispiro[4.0.46.25]dodeca-1,9-diene-3,8-dione (PubChem CID 72754474) has the molecular formula C18H20Br4O4 and a molecular weight of 619.97 g/mol. Its IUPAC name is 1,10,11,12-tetrabromo-2,9-dibutyl-4,7-dioxadispiro[4.0.46.25]dodeca-1,9-diene-3,8-dione.

Molecular Properties

Compound Name1,10,11,12-tetrabromo-2,9-dibutyl-4,7-dioxadispiro[4.0.46.25]dodeca-1,9-diene-3,8-dione
PubChem CID72754474
Molecular FormulaC18H20Br4O4
Molecular Weight619.97 g/mol
Exact Mass615.81
IUPAC Name1,10,11,12-tetrabromo-2,9-dibutyl-4,7-dioxadispiro[4.0.46.25]dodeca-1,9-diene-3,8-dione
SMILESCCCCC1=C(Br)C2(OC1=O)C(Br)C(Br)C21OC(=O)C(CCCC)=C1Br
InChIInChI=1S/C18H20Br4O4/c1-3-5-7-9-11(19)17(25-15(9)23)13(21)14(22)18(17)12(20)10(8-6-4-2)16(24)26-18/h13-14H,3-8H2,1-2H3
InChIKeyDFESJTKMRBQMAZ-UHFFFAOYSA-N
XLogP5.80
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500619.97
LogP ≤ 55.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,10,11,12-tetrabromo-2,9-dibutyl-4,7-dioxadispiro[4.0.46.25]dodeca-1,9-diene-3,8-dione?
The IUPAC name of 1,10,11,12-tetrabromo-2,9-dibutyl-4,7-dioxadispiro[4.0.46.25]dodeca-1,9-diene-3,8-dione (CID 72754474) is 1,10,11,12-tetrabromo-2,9-dibutyl-4,7-dioxadispiro[4.0.46.25]dodeca-1,9-diene-3,8-dione.
What is the SMILES notation for 1,10,11,12-tetrabromo-2,9-dibutyl-4,7-dioxadispiro[4.0.46.25]dodeca-1,9-diene-3,8-dione?
The canonical SMILES for 1,10,11,12-tetrabromo-2,9-dibutyl-4,7-dioxadispiro[4.0.46.25]dodeca-1,9-diene-3,8-dione is CCCCC1=C(Br)C2(OC1=O)C(Br)C(Br)C21OC(=O)C(CCCC)=C1Br.
What is the InChIKey of 1,10,11,12-tetrabromo-2,9-dibutyl-4,7-dioxadispiro[4.0.46.25]dodeca-1,9-diene-3,8-dione?
The InChIKey is DFESJTKMRBQMAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20Br4O4/c1-3-5-7-9-11(19)17(25-15(9)23)13(21)14(22)18(17)12(20)10(8-6-4-2)16(24)26-18/h13-14H,3-8H2,1-2H3.
What are the key properties of 1,10,11,12-tetrabromo-2,9-dibutyl-4,7-dioxadispiro[4.0.46.25]dodeca-1,9-diene-3,8-dione?
1,10,11,12-tetrabromo-2,9-dibutyl-4,7-dioxadispiro[4.0.46.25]dodeca-1,9-diene-3,8-dione has a molecular weight of 619.97 g/mol, XLogP of 5.80, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,10,11,12-tetrabromo-2,9-dibutyl-4,7-dioxadispiro[4.0.46.25]dodeca-1,9-diene-3,8-dione is sourced from PubChem (CID 72754474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).