1-bromo-2-methylpropane;ethyl 2-acetyl-4-methylpentanoate;ethyl 3-oxobutanoate

C20H37BrO6 — CID 159932968

IUPAC1-bromo-2-methylpropane;ethyl 2-acetyl-4-methylpentanoate;ethyl 3-oxobutanoate
SMILESCC(C)CBr.CCOC(=O)C(CC(C)C)C(C)=O.CCOC(=O)CC(C)=O
InChIInChI=1S/C10H18O3.C6H10O3.C4H9Br/c1-5-13-10(12)9(8(4)11)6-7(2)3;1-3-9-6(8)4-5(2)7;1-4(2)3-5/h7,9H,5-6H2,1-4H3;3-4H2,1-2H3;4H,3H2,1-2H3
InChIKeyNZWMINCLROLMKQ-UHFFFAOYSA-N
MW453.41 g/mol
LogP4.37
Rot. Bonds9

About 1-bromo-2-methylpropane;ethyl 2-acetyl-4-methylpentanoate;ethyl 3-oxobutanoate

1-bromo-2-methylpropane;ethyl 2-acetyl-4-methylpentanoate;ethyl 3-oxobutanoate (PubChem CID 159932968) has the molecular formula C20H37BrO6 and a molecular weight of 453.41 g/mol. Its IUPAC name is 1-bromo-2-methylpropane;ethyl 2-acetyl-4-methylpentanoate;ethyl 3-oxobutanoate.

Molecular Properties

Compound Name1-bromo-2-methylpropane;ethyl 2-acetyl-4-methylpentanoate;ethyl 3-oxobutanoate
PubChem CID159932968
Molecular FormulaC20H37BrO6
Molecular Weight453.41 g/mol
Exact Mass452.18
IUPAC Name1-bromo-2-methylpropane;ethyl 2-acetyl-4-methylpentanoate;ethyl 3-oxobutanoate
SMILESCC(C)CBr.CCOC(=O)C(CC(C)C)C(C)=O.CCOC(=O)CC(C)=O
InChIInChI=1S/C10H18O3.C6H10O3.C4H9Br/c1-5-13-10(12)9(8(4)11)6-7(2)3;1-3-9-6(8)4-5(2)7;1-4(2)3-5/h7,9H,5-6H2,1-4H3;3-4H2,1-2H3;4H,3H2,1-2H3
InChIKeyNZWMINCLROLMKQ-UHFFFAOYSA-N
XLogP4.37
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.41
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-bromopropane;ethyl 2-acetylpentanoate;ethyl 3-oxobutanoate
CID 159166145
ethyl 3-oxobutanoate;propan-2-ol
CID 22062382
ethyl 3-oxobutanoate;bis(propan-2-ol);titanium
CID 175003512
bis(ethyl 3-oxobutanoate);bis(propan-2-ol);titanium
CID 173023205
ethyl 3-oxobutanoate;λ2-stannane
CID 175443990
cobalt;ethyl 3-oxobutanoate
CID 87182205
chromium(2+);ethyl 3-oxobutanoate
CID 19859999
bis(ethyl 3-oxobutanoate);methane
CID 161351489
Tris(ethylacetoacetato)aluminium
CID 6333145
silver ethyl 3-oxobutanoate
CID 158624543
ethyl 3-oxobutanoate;tetrakis(propan-2-olate);titanium(4+)
CID 175169756
3-acetylpentane-2,4-dione;alumane;ethyl 3-oxobutanoate
CID 174627207

Frequently Asked Questions

What is the IUPAC name of 1-bromo-2-methylpropane;ethyl 2-acetyl-4-methylpentanoate;ethyl 3-oxobutanoate?
The IUPAC name of 1-bromo-2-methylpropane;ethyl 2-acetyl-4-methylpentanoate;ethyl 3-oxobutanoate (CID 159932968) is 1-bromo-2-methylpropane;ethyl 2-acetyl-4-methylpentanoate;ethyl 3-oxobutanoate.
What is the SMILES notation for 1-bromo-2-methylpropane;ethyl 2-acetyl-4-methylpentanoate;ethyl 3-oxobutanoate?
The canonical SMILES for 1-bromo-2-methylpropane;ethyl 2-acetyl-4-methylpentanoate;ethyl 3-oxobutanoate is CC(C)CBr.CCOC(=O)C(CC(C)C)C(C)=O.CCOC(=O)CC(C)=O.
What is the InChIKey of 1-bromo-2-methylpropane;ethyl 2-acetyl-4-methylpentanoate;ethyl 3-oxobutanoate?
The InChIKey is NZWMINCLROLMKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O3.C6H10O3.C4H9Br/c1-5-13-10(12)9(8(4)11)6-7(2)3;1-3-9-6(8)4-5(2)7;1-4(2)3-5/h7,9H,5-6H2,1-4H3;3-4H2,1-2H3;4H,3H2,1-2H3.
What are the key properties of 1-bromo-2-methylpropane;ethyl 2-acetyl-4-methylpentanoate;ethyl 3-oxobutanoate?
1-bromo-2-methylpropane;ethyl 2-acetyl-4-methylpentanoate;ethyl 3-oxobutanoate has a molecular weight of 453.41 g/mol, XLogP of 4.37, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-2-methylpropane;ethyl 2-acetyl-4-methylpentanoate;ethyl 3-oxobutanoate is sourced from PubChem (CID 159932968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).