ethyl 2-cyano-3-methyl-5-oxohexanoate

C10H15NO3 — CID 11019822

IUPACethyl 2-cyano-3-methyl-5-oxohexanoate
SMILESCCOC(=O)C(C#N)C(C)CC(C)=O
InChIInChI=1S/C10H15NO3/c1-4-14-10(13)9(6-11)7(2)5-8(3)12/h7,9H,4-5H2,1-3H3
InChIKeyQJXQMCMASNBNBQ-UHFFFAOYSA-N
MW197.23 g/mol
LogP1.30
Rot. Bonds5

About ethyl 2-cyano-3-methyl-5-oxohexanoate

ethyl 2-cyano-3-methyl-5-oxohexanoate (PubChem CID 11019822) has the molecular formula C10H15NO3 and a molecular weight of 197.23 g/mol. Its IUPAC name is ethyl 2-cyano-3-methyl-5-oxohexanoate.

Molecular Properties

Compound Nameethyl 2-cyano-3-methyl-5-oxohexanoate
PubChem CID11019822
Molecular FormulaC10H15NO3
Molecular Weight197.23 g/mol
Exact Mass197.11
IUPAC Nameethyl 2-cyano-3-methyl-5-oxohexanoate
SMILESCCOC(=O)C(C#N)C(C)CC(C)=O
InChIInChI=1S/C10H15NO3/c1-4-14-10(13)9(6-11)7(2)5-8(3)12/h7,9H,4-5H2,1-3H3
InChIKeyQJXQMCMASNBNBQ-UHFFFAOYSA-N
XLogP1.30
TPSA67.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.23
LogP ≤ 51.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 2-cyano-3,4-dimethyl-5-oxohexanoate
CID 121223182
2,3-dicyano-4-ethoxy-4-oxobutanoic acid
CID 90947432
ethyl (6E,10E,14E,18E,22E,26E,30E,34E)-2-cyano-3,7,11,15,19,23,27,31,35,39-decamethyltetraconta-6,10,14,18,22,26,30,34,38-nonaenoate
CID 13020920
ethyl 2-cyano-3-(3-methoxyphenyl)-5-oxohexanoate
CID 10589507
diethyl 2-cyano-3-pentylbutanedioate
CID 12743785
ethyl 4-methyl-3-oxo-2-(2-oxopropyl)hexanoate
CID 134975282
ethyl 3-but-3-enyl-2-cyanohept-6-enoate
CID 117060496
diethyl 2,4-dicyanopentanedioate
CID 15932776
[(1S)-1-cyano-2-ethoxy-2-oxoethyl]azanium
CID 6955332
1-O-ethyl 4-O-(3-methyl-2-propan-2-ylbutyl) 2-cyano-3-cyclopentylbutanedioate
CID 177251631
ethyl 2-cyano-2-(hydroxyamino)acetate;uranium
CID 170168118
ethyl 3-cyano-4-oxopentanoate
CID 166446729

Frequently Asked Questions

What is the IUPAC name of ethyl 2-cyano-3-methyl-5-oxohexanoate?
The IUPAC name of ethyl 2-cyano-3-methyl-5-oxohexanoate (CID 11019822) is ethyl 2-cyano-3-methyl-5-oxohexanoate.
What is the SMILES notation for ethyl 2-cyano-3-methyl-5-oxohexanoate?
The canonical SMILES for ethyl 2-cyano-3-methyl-5-oxohexanoate is CCOC(=O)C(C#N)C(C)CC(C)=O.
What is the InChIKey of ethyl 2-cyano-3-methyl-5-oxohexanoate?
The InChIKey is QJXQMCMASNBNBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15NO3/c1-4-14-10(13)9(6-11)7(2)5-8(3)12/h7,9H,4-5H2,1-3H3.
What are the key properties of ethyl 2-cyano-3-methyl-5-oxohexanoate?
ethyl 2-cyano-3-methyl-5-oxohexanoate has a molecular weight of 197.23 g/mol, XLogP of 1.30, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-cyano-3-methyl-5-oxohexanoate is sourced from PubChem (CID 11019822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).