1-bromopropane;ethyl 2-acetylpentanoate;ethyl 3-oxobutanoate

C18H33BrO6 — CID 159166145

IUPAC1-bromopropane;ethyl 2-acetylpentanoate;ethyl 3-oxobutanoate
SMILESCCCBr.CCCC(C(C)=O)C(=O)OCC.CCOC(=O)CC(C)=O
InChIInChI=1S/C9H16O3.C6H10O3.C3H7Br/c1-4-6-8(7(3)10)9(11)12-5-2;1-3-9-6(8)4-5(2)7;1-2-3-4/h8H,4-6H2,1-3H3;3-4H2,1-2H3;2-3H2,1H3
InChIKeyKLCCTOFCICGMER-UHFFFAOYSA-N
MW425.36 g/mol
LogP3.87
Rot. Bonds9

About 1-bromopropane;ethyl 2-acetylpentanoate;ethyl 3-oxobutanoate

1-bromopropane;ethyl 2-acetylpentanoate;ethyl 3-oxobutanoate (PubChem CID 159166145) has the molecular formula C18H33BrO6 and a molecular weight of 425.36 g/mol. Its IUPAC name is 1-bromopropane;ethyl 2-acetylpentanoate;ethyl 3-oxobutanoate.

Molecular Properties

Compound Name1-bromopropane;ethyl 2-acetylpentanoate;ethyl 3-oxobutanoate
PubChem CID159166145
Molecular FormulaC18H33BrO6
Molecular Weight425.36 g/mol
Exact Mass424.15
IUPAC Name1-bromopropane;ethyl 2-acetylpentanoate;ethyl 3-oxobutanoate
SMILESCCCBr.CCCC(C(C)=O)C(=O)OCC.CCOC(=O)CC(C)=O
InChIInChI=1S/C9H16O3.C6H10O3.C3H7Br/c1-4-6-8(7(3)10)9(11)12-5-2;1-3-9-6(8)4-5(2)7;1-2-3-4/h8H,4-6H2,1-3H3;3-4H2,1-2H3;2-3H2,1H3
InChIKeyKLCCTOFCICGMER-UHFFFAOYSA-N
XLogP3.87
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.36
LogP ≤ 53.87
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-bromo-2-methylpropane;ethyl 2-acetyl-4-methylpentanoate;ethyl 3-oxobutanoate
CID 159932968
ethane;ethyl 2-acetylhexanoate
CID 90770730
diethyl (2R)-2-acetylpentanedioate
CID 6993985
ethyl 2-acetyl-8-bromooctanoate
CID 21429321
bis(ethyl 3-oxobutanoate);methane
CID 161351489
chromium(2+);ethyl 3-oxobutanoate
CID 19859999
Tris(ethylacetoacetato)aluminium
CID 6333145
ethyl 3-oxobutanoate;λ2-stannane
CID 175443990
cobalt;ethyl 3-oxobutanoate
CID 87182205
silver ethyl 3-oxobutanoate
CID 158624543
3-acetylpentane-2,4-dione;alumane;ethyl 3-oxobutanoate
CID 174627207
ethyl 3-oxobutanoate;propan-2-ol
CID 22062382

Frequently Asked Questions

What is the IUPAC name of 1-bromopropane;ethyl 2-acetylpentanoate;ethyl 3-oxobutanoate?
The IUPAC name of 1-bromopropane;ethyl 2-acetylpentanoate;ethyl 3-oxobutanoate (CID 159166145) is 1-bromopropane;ethyl 2-acetylpentanoate;ethyl 3-oxobutanoate.
What is the SMILES notation for 1-bromopropane;ethyl 2-acetylpentanoate;ethyl 3-oxobutanoate?
The canonical SMILES for 1-bromopropane;ethyl 2-acetylpentanoate;ethyl 3-oxobutanoate is CCCBr.CCCC(C(C)=O)C(=O)OCC.CCOC(=O)CC(C)=O.
What is the InChIKey of 1-bromopropane;ethyl 2-acetylpentanoate;ethyl 3-oxobutanoate?
The InChIKey is KLCCTOFCICGMER-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O3.C6H10O3.C3H7Br/c1-4-6-8(7(3)10)9(11)12-5-2;1-3-9-6(8)4-5(2)7;1-2-3-4/h8H,4-6H2,1-3H3;3-4H2,1-2H3;2-3H2,1H3.
What are the key properties of 1-bromopropane;ethyl 2-acetylpentanoate;ethyl 3-oxobutanoate?
1-bromopropane;ethyl 2-acetylpentanoate;ethyl 3-oxobutanoate has a molecular weight of 425.36 g/mol, XLogP of 3.87, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromopropane;ethyl 2-acetylpentanoate;ethyl 3-oxobutanoate is sourced from PubChem (CID 159166145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).