acetyl 2,2,2-trifluoroacetate;8-bromooctanoic acid;tert-butyl 8-bromooctanoate;dichloromethane;2-methylpropan-2-ol

C29H53Br2Cl2F3O8 — CID 159463812

IUPACacetyl 2,2,2-trifluoroacetate;8-bromooctanoic acid;tert-butyl 8-bromooctanoate;dichloromethane;2-methylpropan-2-ol
SMILESCC(=O)OC(=O)C(F)(F)F.CC(C)(C)O.CC(C)(C)OC(=O)CCCCCCCBr.ClCCl.O=C(O)CCCCCCCBr
InChIInChI=1S/C12H23BrO2.C8H15BrO2.C4H3F3O3.C4H10O.CH2Cl2/c1-12(2,3)15-11(14)9-7-5-4-6-8-10-13;9-7-5-3-1-2-4-6-8(10)11;1-2(8)10-3(9)4(5,6)7;1-4(2,3)5;2-1-3/h4-10H2,1-3H3;1-7H2,(H,10,11);1H3;5H,1-3H3;1H2
InChIKeyLUXQTZISBQJWBS-UHFFFAOYSA-N
MW817.44 g/mol
LogP9.71
Rot. Bonds14

About acetyl 2,2,2-trifluoroacetate;8-bromooctanoic acid;tert-butyl 8-bromooctanoate;dichloromethane;2-methylpropan-2-ol

acetyl 2,2,2-trifluoroacetate;8-bromooctanoic acid;tert-butyl 8-bromooctanoate;dichloromethane;2-methylpropan-2-ol (PubChem CID 159463812) has the molecular formula C29H53Br2Cl2F3O8 and a molecular weight of 817.44 g/mol. Its IUPAC name is acetyl 2,2,2-trifluoroacetate;8-bromooctanoic acid;tert-butyl 8-bromooctanoate;dichloromethane;2-methylpropan-2-ol.

Molecular Properties

Compound Nameacetyl 2,2,2-trifluoroacetate;8-bromooctanoic acid;tert-butyl 8-bromooctanoate;dichloromethane;2-methylpropan-2-ol
PubChem CID159463812
Molecular FormulaC29H53Br2Cl2F3O8
Molecular Weight817.44 g/mol
Exact Mass814.14
IUPAC Nameacetyl 2,2,2-trifluoroacetate;8-bromooctanoic acid;tert-butyl 8-bromooctanoate;dichloromethane;2-methylpropan-2-ol
SMILESCC(=O)OC(=O)C(F)(F)F.CC(C)(C)O.CC(C)(C)OC(=O)CCCCCCCBr.ClCCl.O=C(O)CCCCCCCBr
InChIInChI=1S/C12H23BrO2.C8H15BrO2.C4H3F3O3.C4H10O.CH2Cl2/c1-12(2,3)15-11(14)9-7-5-4-6-8-10-13;9-7-5-3-1-2-4-6-8(10)11;1-2(8)10-3(9)4(5,6)7;1-4(2,3)5;2-1-3/h4-10H2,1-3H3;1-7H2,(H,10,11);1H3;5H,1-3H3;1H2
InChIKeyLUXQTZISBQJWBS-UHFFFAOYSA-N
XLogP9.71
TPSA127.20 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500817.44
LogP ≤ 59.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze acetyl 2,2,2-trifluoroacetate;8-bromooctanoic acid;tert-butyl 8-bromooctanoate;dichloromethane;2-methylpropan-2-ol with MolForge

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Related Compounds

tert-butyl 18-chlorooctadecanoate
CID 155896070
tert-butyl 12-chlorododecanoate
CID 155893322
acetyl acetate;decanedioic acid;bis(diacetyl decanedioate)
CID 162122865
2,2-difluoro-8-[(2-methylpropan-2-yl)oxy]-8-oxooctanoic acid
CID 171560308
acetic acid;acetyl 2,2,2-trifluoroacetate
CID 175408776
2-[10-[(2-methylpropan-2-yl)oxy]-10-oxodecoxy]acetic acid
CID 167705812
acetamide;butane;5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid
CID 177324913
tert-butyl 7-bromo-6,6-difluoroheptanoate
CID 10780619
tert-butyl 3-(6-bromohexoxy)propanoate
CID 165436316
tert-butyl 8-fluorooctanoate
CID 155896225
3-acetyloxycarbonyl-3-hydroxy-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid
CID 135221063
acetyl acetate;hexanedioic acid
CID 19911082

Frequently Asked Questions

What is the IUPAC name of acetyl 2,2,2-trifluoroacetate;8-bromooctanoic acid;tert-butyl 8-bromooctanoate;dichloromethane;2-methylpropan-2-ol?
The IUPAC name of acetyl 2,2,2-trifluoroacetate;8-bromooctanoic acid;tert-butyl 8-bromooctanoate;dichloromethane;2-methylpropan-2-ol (CID 159463812) is acetyl 2,2,2-trifluoroacetate;8-bromooctanoic acid;tert-butyl 8-bromooctanoate;dichloromethane;2-methylpropan-2-ol.
What is the SMILES notation for acetyl 2,2,2-trifluoroacetate;8-bromooctanoic acid;tert-butyl 8-bromooctanoate;dichloromethane;2-methylpropan-2-ol?
The canonical SMILES for acetyl 2,2,2-trifluoroacetate;8-bromooctanoic acid;tert-butyl 8-bromooctanoate;dichloromethane;2-methylpropan-2-ol is CC(=O)OC(=O)C(F)(F)F.CC(C)(C)O.CC(C)(C)OC(=O)CCCCCCCBr.ClCCl.O=C(O)CCCCCCCBr.
What is the InChIKey of acetyl 2,2,2-trifluoroacetate;8-bromooctanoic acid;tert-butyl 8-bromooctanoate;dichloromethane;2-methylpropan-2-ol?
The InChIKey is LUXQTZISBQJWBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23BrO2.C8H15BrO2.C4H3F3O3.C4H10O.CH2Cl2/c1-12(2,3)15-11(14)9-7-5-4-6-8-10-13;9-7-5-3-1-2-4-6-8(10)11;1-2(8)10-3(9)4(5,6)7;1-4(2,3)5;2-1-3/h4-10H2,1-3H3;1-7H2,(H,10,11);1H3;5H,1-3H3;1H2.
What are the key properties of acetyl 2,2,2-trifluoroacetate;8-bromooctanoic acid;tert-butyl 8-bromooctanoate;dichloromethane;2-methylpropan-2-ol?
acetyl 2,2,2-trifluoroacetate;8-bromooctanoic acid;tert-butyl 8-bromooctanoate;dichloromethane;2-methylpropan-2-ol has a molecular weight of 817.44 g/mol, XLogP of 9.71, 14 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for acetyl 2,2,2-trifluoroacetate;8-bromooctanoic acid;tert-butyl 8-bromooctanoate;dichloromethane;2-methylpropan-2-ol is sourced from PubChem (CID 159463812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).