ethyl 3-chloro-3-oxopropanoate;ethyl 5-(dimethylamino)-4,4-dimethyl-3,5-dioxopentanoate;N,N,2-trimethyl-1-trimethylsilyloxyprop-1-en-1-amine

C25H47ClN2O8Si — CID 157434220

IUPACethyl 3-chloro-3-oxopropanoate;ethyl 5-(dimethylamino)-4,4-dimethyl-3,5-dioxopentanoate;N,N,2-trimethyl-1-trimethylsilyloxyprop-1-en-1-amine
SMILESCC(C)=C(O[Si](C)(C)C)N(C)C.CCOC(=O)CC(=O)C(C)(C)C(=O)N(C)C.CCOC(=O)CC(=O)Cl
InChIInChI=1S/C11H19NO4.C9H21NOSi.C5H7ClO3/c1-6-16-9(14)7-8(13)11(2,3)10(15)12(4)5;1-8(2)9(10(3)4)11-12(5,6)7;1-2-9-5(8)3-4(6)7/h6-7H2,1-5H3;1-7H3;2-3H2,1H3
InChIKeyBQXBBZOTUIIIFP-UHFFFAOYSA-N
MW567.20 g/mol
LogP3.98
Rot. Bonds11

About ethyl 3-chloro-3-oxopropanoate;ethyl 5-(dimethylamino)-4,4-dimethyl-3,5-dioxopentanoate;N,N,2-trimethyl-1-trimethylsilyloxyprop-1-en-1-amine

ethyl 3-chloro-3-oxopropanoate;ethyl 5-(dimethylamino)-4,4-dimethyl-3,5-dioxopentanoate;N,N,2-trimethyl-1-trimethylsilyloxyprop-1-en-1-amine (PubChem CID 157434220) has the molecular formula C25H47ClN2O8Si and a molecular weight of 567.20 g/mol. Its IUPAC name is ethyl 3-chloro-3-oxopropanoate;ethyl 5-(dimethylamino)-4,4-dimethyl-3,5-dioxopentanoate;N,N,2-trimethyl-1-trimethylsilyloxyprop-1-en-1-amine.

Molecular Properties

Compound Nameethyl 3-chloro-3-oxopropanoate;ethyl 5-(dimethylamino)-4,4-dimethyl-3,5-dioxopentanoate;N,N,2-trimethyl-1-trimethylsilyloxyprop-1-en-1-amine
PubChem CID157434220
Molecular FormulaC25H47ClN2O8Si
Molecular Weight567.20 g/mol
Exact Mass566.28
IUPAC Nameethyl 3-chloro-3-oxopropanoate;ethyl 5-(dimethylamino)-4,4-dimethyl-3,5-dioxopentanoate;N,N,2-trimethyl-1-trimethylsilyloxyprop-1-en-1-amine
SMILESCC(C)=C(O[Si](C)(C)C)N(C)C.CCOC(=O)CC(=O)C(C)(C)C(=O)N(C)C.CCOC(=O)CC(=O)Cl
InChIInChI=1S/C11H19NO4.C9H21NOSi.C5H7ClO3/c1-6-16-9(14)7-8(13)11(2,3)10(15)12(4)5;1-8(2)9(10(3)4)11-12(5,6)7;1-2-9-5(8)3-4(6)7/h6-7H2,1-5H3;1-7H3;2-3H2,1H3
InChIKeyBQXBBZOTUIIIFP-UHFFFAOYSA-N
XLogP3.98
TPSA119.52 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500567.20
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

ethyl 5-(dimethylamino)-4,4-dimethyl-3,5-dioxopentanoate
CID 59710928
ethyl 3-chloro-3-oxopropanoate;ethyl 4-cyano-4-methyl-3-oxopentanoate;2-methylpropanenitrile
CID 159195678
ethyl 3-oxobutanoate;tris(2-methylpropan-2-ol);titanium
CID 22483735
ethyl 4,4,4-trifluoro-3-oxobutanoate;hydrate
CID 88628841
ethyl 4-trimethylsilyloxypent-4-enoate
CID 13353135
diethyl propanedioate;titanium
CID 174779178
diethyl propanedioate;ethane
CID 123991095
[(Z)-2-chloro-1-ethoxyprop-1-enoxy]-trimethylsilane
CID 15683517
ethyl 3-[hydroxy(methyl)amino]-3-oxopropanoate
CID 10057807
ethyl 4,4,4-triethoxy-3-oxobutanoate;titanium
CID 161094525
ethyl 4,4-difluoro-4-iodo-3-oxobutanoate
CID 86650148
ethyl 4-acetamido-4,5-dimethyl-3-oxohexanoate
CID 18680185

Frequently Asked Questions

What is the IUPAC name of ethyl 3-chloro-3-oxopropanoate;ethyl 5-(dimethylamino)-4,4-dimethyl-3,5-dioxopentanoate;N,N,2-trimethyl-1-trimethylsilyloxyprop-1-en-1-amine?
The IUPAC name of ethyl 3-chloro-3-oxopropanoate;ethyl 5-(dimethylamino)-4,4-dimethyl-3,5-dioxopentanoate;N,N,2-trimethyl-1-trimethylsilyloxyprop-1-en-1-amine (CID 157434220) is ethyl 3-chloro-3-oxopropanoate;ethyl 5-(dimethylamino)-4,4-dimethyl-3,5-dioxopentanoate;N,N,2-trimethyl-1-trimethylsilyloxyprop-1-en-1-amine.
What is the SMILES notation for ethyl 3-chloro-3-oxopropanoate;ethyl 5-(dimethylamino)-4,4-dimethyl-3,5-dioxopentanoate;N,N,2-trimethyl-1-trimethylsilyloxyprop-1-en-1-amine?
The canonical SMILES for ethyl 3-chloro-3-oxopropanoate;ethyl 5-(dimethylamino)-4,4-dimethyl-3,5-dioxopentanoate;N,N,2-trimethyl-1-trimethylsilyloxyprop-1-en-1-amine is CC(C)=C(O[Si](C)(C)C)N(C)C.CCOC(=O)CC(=O)C(C)(C)C(=O)N(C)C.CCOC(=O)CC(=O)Cl.
What is the InChIKey of ethyl 3-chloro-3-oxopropanoate;ethyl 5-(dimethylamino)-4,4-dimethyl-3,5-dioxopentanoate;N,N,2-trimethyl-1-trimethylsilyloxyprop-1-en-1-amine?
The InChIKey is BQXBBZOTUIIIFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19NO4.C9H21NOSi.C5H7ClO3/c1-6-16-9(14)7-8(13)11(2,3)10(15)12(4)5;1-8(2)9(10(3)4)11-12(5,6)7;1-2-9-5(8)3-4(6)7/h6-7H2,1-5H3;1-7H3;2-3H2,1H3.
What are the key properties of ethyl 3-chloro-3-oxopropanoate;ethyl 5-(dimethylamino)-4,4-dimethyl-3,5-dioxopentanoate;N,N,2-trimethyl-1-trimethylsilyloxyprop-1-en-1-amine?
ethyl 3-chloro-3-oxopropanoate;ethyl 5-(dimethylamino)-4,4-dimethyl-3,5-dioxopentanoate;N,N,2-trimethyl-1-trimethylsilyloxyprop-1-en-1-amine has a molecular weight of 567.20 g/mol, XLogP of 3.98, 11 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-chloro-3-oxopropanoate;ethyl 5-(dimethylamino)-4,4-dimethyl-3,5-dioxopentanoate;N,N,2-trimethyl-1-trimethylsilyloxyprop-1-en-1-amine is sourced from PubChem (CID 157434220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).