dimethyl 4-acetyl-2-bromo-6-methylheptanedioate;4-methylbenzenesulfonic acid

C19H27BrO8S — CID 91315045

IUPACdimethyl 4-acetyl-2-bromo-6-methylheptanedioate;4-methylbenzenesulfonic acid
SMILESCOC(=O)C(C)CC(CC(Br)C(=O)OC)C(C)=O.Cc1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C12H19BrO5.C7H8O3S/c1-7(11(15)17-3)5-9(8(2)14)6-10(13)12(16)18-4;1-6-2-4-7(5-3-6)11(8,9)10/h7,9-10H,5-6H2,1-4H3;2-5H,1H3,(H,8,9,10)
InChIKeySDCMCDREXGULGX-UHFFFAOYSA-N
MW495.39 g/mol
LogP2.96
Rot. Bonds8

About dimethyl 4-acetyl-2-bromo-6-methylheptanedioate;4-methylbenzenesulfonic acid

dimethyl 4-acetyl-2-bromo-6-methylheptanedioate;4-methylbenzenesulfonic acid (PubChem CID 91315045) has the molecular formula C19H27BrO8S and a molecular weight of 495.39 g/mol. Its IUPAC name is dimethyl 4-acetyl-2-bromo-6-methylheptanedioate;4-methylbenzenesulfonic acid.

Molecular Properties

Compound Namedimethyl 4-acetyl-2-bromo-6-methylheptanedioate;4-methylbenzenesulfonic acid
PubChem CID91315045
Molecular FormulaC19H27BrO8S
Molecular Weight495.39 g/mol
Exact Mass494.06
IUPAC Namedimethyl 4-acetyl-2-bromo-6-methylheptanedioate;4-methylbenzenesulfonic acid
SMILESCOC(=O)C(C)CC(CC(Br)C(=O)OC)C(C)=O.Cc1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C12H19BrO5.C7H8O3S/c1-7(11(15)17-3)5-9(8(2)14)6-10(13)12(16)18-4;1-6-2-4-7(5-3-6)11(8,9)10/h7,9-10H,5-6H2,1-4H3;2-5H,1H3,(H,8,9,10)
InChIKeySDCMCDREXGULGX-UHFFFAOYSA-N
XLogP2.96
TPSA124.04 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.39
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

methyl (2S,4S)-2,5-dimethyl-4-[(4-methylphenyl)sulfonylamino]hexanoate
CID 11131244
4-methylbenzenesulfonic acid;O-methylhydroxylamine
CID 175159751
(2S)-2-amino-4-methylpentanoic acid;bis(4-methylbenzenesulfonic acid)
CID 175907488
methyl (2S)-3-amino-2-(2-methylpropoxycarbonylamino)propanoate;4-methylbenzenesulfonic acid
CID 87499570
4-methylbenzenesulfonic acid
CID 157221593
(2S)-2-amino-3-phenylpropanoic acid;4-methylbenzenesulfonic acid
CID 13000996
carbamic acid;4-methylbenzenesulfonic acid
CID 172730422
ethane;methyl 2-methyl-3-(4-methylphenyl)propanoate
CID 143972030
2-methoxy-1-(2-methoxypropoxy)propane;4-methylbenzenesulfonic acid
CID 86627878
4-methylbenzenesulfonic acid;hydrobromide
CID 87724042
λ2-stannane;4-methylbenzenesulfonic acid
CID 173313269
CID 6371597
CID 6371597

Frequently Asked Questions

What is the IUPAC name of dimethyl 4-acetyl-2-bromo-6-methylheptanedioate;4-methylbenzenesulfonic acid?
The IUPAC name of dimethyl 4-acetyl-2-bromo-6-methylheptanedioate;4-methylbenzenesulfonic acid (CID 91315045) is dimethyl 4-acetyl-2-bromo-6-methylheptanedioate;4-methylbenzenesulfonic acid.
What is the SMILES notation for dimethyl 4-acetyl-2-bromo-6-methylheptanedioate;4-methylbenzenesulfonic acid?
The canonical SMILES for dimethyl 4-acetyl-2-bromo-6-methylheptanedioate;4-methylbenzenesulfonic acid is COC(=O)C(C)CC(CC(Br)C(=O)OC)C(C)=O.Cc1ccc(S(=O)(=O)O)cc1.
What is the InChIKey of dimethyl 4-acetyl-2-bromo-6-methylheptanedioate;4-methylbenzenesulfonic acid?
The InChIKey is SDCMCDREXGULGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19BrO5.C7H8O3S/c1-7(11(15)17-3)5-9(8(2)14)6-10(13)12(16)18-4;1-6-2-4-7(5-3-6)11(8,9)10/h7,9-10H,5-6H2,1-4H3;2-5H,1H3,(H,8,9,10).
What are the key properties of dimethyl 4-acetyl-2-bromo-6-methylheptanedioate;4-methylbenzenesulfonic acid?
dimethyl 4-acetyl-2-bromo-6-methylheptanedioate;4-methylbenzenesulfonic acid has a molecular weight of 495.39 g/mol, XLogP of 2.96, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 4-acetyl-2-bromo-6-methylheptanedioate;4-methylbenzenesulfonic acid is sourced from PubChem (CID 91315045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).