ethyl 3-chloro-3-oxopropanoate;ethyl 4-cyano-4-methyl-3-oxopentanoate;2-methylpropanenitrile

C18H27ClN2O6 — CID 159195678

IUPACethyl 3-chloro-3-oxopropanoate;ethyl 4-cyano-4-methyl-3-oxopentanoate;2-methylpropanenitrile
SMILESCC(C)C#N.CCOC(=O)CC(=O)C(C)(C)C#N.CCOC(=O)CC(=O)Cl
InChIInChI=1S/C9H13NO3.C5H7ClO3.C4H7N/c1-4-13-8(12)5-7(11)9(2,3)6-10;1-2-9-5(8)3-4(6)7;1-4(2)3-5/h4-5H2,1-3H3;2-3H2,1H3;4H,1-2H3
InChIKeyKOQAIQLUZUGEKX-UHFFFAOYSA-N
MW402.88 g/mol
LogP2.93
Rot. Bonds7

About ethyl 3-chloro-3-oxopropanoate;ethyl 4-cyano-4-methyl-3-oxopentanoate;2-methylpropanenitrile

ethyl 3-chloro-3-oxopropanoate;ethyl 4-cyano-4-methyl-3-oxopentanoate;2-methylpropanenitrile (PubChem CID 159195678) has the molecular formula C18H27ClN2O6 and a molecular weight of 402.88 g/mol. Its IUPAC name is ethyl 3-chloro-3-oxopropanoate;ethyl 4-cyano-4-methyl-3-oxopentanoate;2-methylpropanenitrile.

Molecular Properties

Compound Nameethyl 3-chloro-3-oxopropanoate;ethyl 4-cyano-4-methyl-3-oxopentanoate;2-methylpropanenitrile
PubChem CID159195678
Molecular FormulaC18H27ClN2O6
Molecular Weight402.88 g/mol
Exact Mass402.16
IUPAC Nameethyl 3-chloro-3-oxopropanoate;ethyl 4-cyano-4-methyl-3-oxopentanoate;2-methylpropanenitrile
SMILESCC(C)C#N.CCOC(=O)CC(=O)C(C)(C)C#N.CCOC(=O)CC(=O)Cl
InChIInChI=1S/C9H13NO3.C5H7ClO3.C4H7N/c1-4-13-8(12)5-7(11)9(2,3)6-10;1-2-9-5(8)3-4(6)7;1-4(2)3-5/h4-5H2,1-3H3;2-3H2,1H3;4H,1-2H3
InChIKeyKOQAIQLUZUGEKX-UHFFFAOYSA-N
XLogP2.93
TPSA134.32 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.88
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4,4,4-trifluoro-3-oxobutanoate;hydrate
CID 88628841
ethyl 3-[(2-cyano-2-methylpropanoyl)amino]propanoate
CID 55208240
ethyl 5-(dimethylamino)-4,4-dimethyl-3,5-dioxopentanoate
CID 59710928
ethyl 4,4-difluoro-4-iodo-3-oxobutanoate
CID 86650148
ethyl 3-[cyano(dimethoxy)methyl]pentanoate
CID 10998776
ethyl 4-acetamido-4,5-dimethyl-3-oxohexanoate
CID 18680185
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
ethyl (3R)-3-cyanohexanoate
CID 129391759
diethyl propanedioate;titanium
CID 174779178
diethyl propanedioate;ethane
CID 123991095
diethyl propanedioate;3-methylpentane
CID 174912983
ethyl 4,4,4-triethoxy-3-oxobutanoate;titanium
CID 161094525

Frequently Asked Questions

What is the IUPAC name of ethyl 3-chloro-3-oxopropanoate;ethyl 4-cyano-4-methyl-3-oxopentanoate;2-methylpropanenitrile?
The IUPAC name of ethyl 3-chloro-3-oxopropanoate;ethyl 4-cyano-4-methyl-3-oxopentanoate;2-methylpropanenitrile (CID 159195678) is ethyl 3-chloro-3-oxopropanoate;ethyl 4-cyano-4-methyl-3-oxopentanoate;2-methylpropanenitrile.
What is the SMILES notation for ethyl 3-chloro-3-oxopropanoate;ethyl 4-cyano-4-methyl-3-oxopentanoate;2-methylpropanenitrile?
The canonical SMILES for ethyl 3-chloro-3-oxopropanoate;ethyl 4-cyano-4-methyl-3-oxopentanoate;2-methylpropanenitrile is CC(C)C#N.CCOC(=O)CC(=O)C(C)(C)C#N.CCOC(=O)CC(=O)Cl.
What is the InChIKey of ethyl 3-chloro-3-oxopropanoate;ethyl 4-cyano-4-methyl-3-oxopentanoate;2-methylpropanenitrile?
The InChIKey is KOQAIQLUZUGEKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO3.C5H7ClO3.C4H7N/c1-4-13-8(12)5-7(11)9(2,3)6-10;1-2-9-5(8)3-4(6)7;1-4(2)3-5/h4-5H2,1-3H3;2-3H2,1H3;4H,1-2H3.
What are the key properties of ethyl 3-chloro-3-oxopropanoate;ethyl 4-cyano-4-methyl-3-oxopentanoate;2-methylpropanenitrile?
ethyl 3-chloro-3-oxopropanoate;ethyl 4-cyano-4-methyl-3-oxopentanoate;2-methylpropanenitrile has a molecular weight of 402.88 g/mol, XLogP of 2.93, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-chloro-3-oxopropanoate;ethyl 4-cyano-4-methyl-3-oxopentanoate;2-methylpropanenitrile is sourced from PubChem (CID 159195678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).