2-ethylhexyl 6,7,8,9-tetrabromo-4-butyl-4-ethyl-1-oxo-2-oxaspiro[4.5]decane-10-carboxylate

C24H38Br4O4 — CID 59687460

IUPAC2-ethylhexyl 6,7,8,9-tetrabromo-4-butyl-4-ethyl-1-oxo-2-oxaspiro[4.5]decane-10-carboxylate
SMILESCCCCC(CC)COC(=O)C1C(Br)C(Br)C(Br)C(Br)C12C(=O)OCC2(CC)CCCC
InChIInChI=1S/C24H38Br4O4/c1-5-9-11-15(7-3)13-31-21(29)16-17(25)18(26)19(27)20(28)24(16)22(30)32-14-23(24,8-4)12-10-6-2/h15-20H,5-14H2,1-4H3
InChIKeyHXRSKHHPCMTQJS-UHFFFAOYSA-N
MW710.18 g/mol
LogP7.56
Rot. Bonds11

About 2-ethylhexyl 6,7,8,9-tetrabromo-4-butyl-4-ethyl-1-oxo-2-oxaspiro[4.5]decane-10-carboxylate

2-ethylhexyl 6,7,8,9-tetrabromo-4-butyl-4-ethyl-1-oxo-2-oxaspiro[4.5]decane-10-carboxylate (PubChem CID 59687460) has the molecular formula C24H38Br4O4 and a molecular weight of 710.18 g/mol. Its IUPAC name is 2-ethylhexyl 6,7,8,9-tetrabromo-4-butyl-4-ethyl-1-oxo-2-oxaspiro[4.5]decane-10-carboxylate.

Molecular Properties

Compound Name2-ethylhexyl 6,7,8,9-tetrabromo-4-butyl-4-ethyl-1-oxo-2-oxaspiro[4.5]decane-10-carboxylate
PubChem CID59687460
Molecular FormulaC24H38Br4O4
Molecular Weight710.18 g/mol
Exact Mass705.95
IUPAC Name2-ethylhexyl 6,7,8,9-tetrabromo-4-butyl-4-ethyl-1-oxo-2-oxaspiro[4.5]decane-10-carboxylate
SMILESCCCCC(CC)COC(=O)C1C(Br)C(Br)C(Br)C(Br)C12C(=O)OCC2(CC)CCCC
InChIInChI=1S/C24H38Br4O4/c1-5-9-11-15(7-3)13-31-21(29)16-17(25)18(26)19(27)20(28)24(16)22(30)32-14-23(24,8-4)12-10-6-2/h15-20H,5-14H2,1-4H3
InChIKeyHXRSKHHPCMTQJS-UHFFFAOYSA-N
XLogP7.56
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500710.18
LogP ≤ 57.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-ethylhexyl 6,7,8,9-tetrabromo-4-butyl-4-ethyl-1-oxo-2-oxaspiro[4.5]decane-10-carboxylate with MolForge

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Related Compounds

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CID 101245070
trans-bis(2-ethylhexyl) (1S,3R)-1,2,2-trimethylcyclopentane-1,3-dicarboxylate
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2-ethylhexyl 2-methylpiperidine-4-carboxylate
CID 106743792

Frequently Asked Questions

What is the IUPAC name of 2-ethylhexyl 6,7,8,9-tetrabromo-4-butyl-4-ethyl-1-oxo-2-oxaspiro[4.5]decane-10-carboxylate?
The IUPAC name of 2-ethylhexyl 6,7,8,9-tetrabromo-4-butyl-4-ethyl-1-oxo-2-oxaspiro[4.5]decane-10-carboxylate (CID 59687460) is 2-ethylhexyl 6,7,8,9-tetrabromo-4-butyl-4-ethyl-1-oxo-2-oxaspiro[4.5]decane-10-carboxylate.
What is the SMILES notation for 2-ethylhexyl 6,7,8,9-tetrabromo-4-butyl-4-ethyl-1-oxo-2-oxaspiro[4.5]decane-10-carboxylate?
The canonical SMILES for 2-ethylhexyl 6,7,8,9-tetrabromo-4-butyl-4-ethyl-1-oxo-2-oxaspiro[4.5]decane-10-carboxylate is CCCCC(CC)COC(=O)C1C(Br)C(Br)C(Br)C(Br)C12C(=O)OCC2(CC)CCCC.
What is the InChIKey of 2-ethylhexyl 6,7,8,9-tetrabromo-4-butyl-4-ethyl-1-oxo-2-oxaspiro[4.5]decane-10-carboxylate?
The InChIKey is HXRSKHHPCMTQJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H38Br4O4/c1-5-9-11-15(7-3)13-31-21(29)16-17(25)18(26)19(27)20(28)24(16)22(30)32-14-23(24,8-4)12-10-6-2/h15-20H,5-14H2,1-4H3.
What are the key properties of 2-ethylhexyl 6,7,8,9-tetrabromo-4-butyl-4-ethyl-1-oxo-2-oxaspiro[4.5]decane-10-carboxylate?
2-ethylhexyl 6,7,8,9-tetrabromo-4-butyl-4-ethyl-1-oxo-2-oxaspiro[4.5]decane-10-carboxylate has a molecular weight of 710.18 g/mol, XLogP of 7.56, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylhexyl 6,7,8,9-tetrabromo-4-butyl-4-ethyl-1-oxo-2-oxaspiro[4.5]decane-10-carboxylate is sourced from PubChem (CID 59687460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).