propan-2-yl 2-cyano-4-ethyl-3-oxohexanoate

C12H19NO3 — CID 90726071

IUPACpropan-2-yl 2-cyano-4-ethyl-3-oxohexanoate
SMILESCCC(CC)C(=O)C(C#N)C(=O)OC(C)C
InChIInChI=1S/C12H19NO3/c1-5-9(6-2)11(14)10(7-13)12(15)16-8(3)4/h8-10H,5-6H2,1-4H3
InChIKeyHVWSAXAGJXVUDO-UHFFFAOYSA-N
MW225.29 g/mol
LogP2.08
Rot. Bonds6

About propan-2-yl 2-cyano-4-ethyl-3-oxohexanoate

propan-2-yl 2-cyano-4-ethyl-3-oxohexanoate (PubChem CID 90726071) has the molecular formula C12H19NO3 and a molecular weight of 225.29 g/mol. Its IUPAC name is propan-2-yl 2-cyano-4-ethyl-3-oxohexanoate.

Molecular Properties

Compound Namepropan-2-yl 2-cyano-4-ethyl-3-oxohexanoate
PubChem CID90726071
Molecular FormulaC12H19NO3
Molecular Weight225.29 g/mol
Exact Mass225.14
IUPAC Namepropan-2-yl 2-cyano-4-ethyl-3-oxohexanoate
SMILESCCC(CC)C(=O)C(C#N)C(=O)OC(C)C
InChIInChI=1S/C12H19NO3/c1-5-9(6-2)11(14)10(7-13)12(15)16-8(3)4/h8-10H,5-6H2,1-4H3
InChIKeyHVWSAXAGJXVUDO-UHFFFAOYSA-N
XLogP2.08
TPSA67.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.29
LogP ≤ 52.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-cyano-4-ethyl-3-oxohexanoate
CID 91117110
propan-2-yl 2-cyanobutanoate
CID 14919504
propan-2-yl (3R)-2-hydroxy-3-methylpentanoate
CID 174795059
butan-2-yl 2,2-dicyanoacetate
CID 88779667
dipropan-2-yl 2,3-dicyano-2-methylbutanedioate
CID 174664908
5-cyano-2-ethylhexanamide
CID 88878026
4-ethyl-2-(4-methoxyphenyl)-3-oxohexanenitrile
CID 43334322
2-amino-5-ethyl-3-methylheptan-4-one
CID 116612382
propan-2-yl 3-bromo-2-methylpropanoate
CID 12966121
propan-2-yl 2-(cyanomethylsulfonyl)propanoate
CID 82531566
3,7-diethyl-5-propan-2-ylnonane-4,6-dione
CID 19371371
methyl 2-(cyanomethyl)butanoate
CID 15312095

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-cyano-4-ethyl-3-oxohexanoate?
The IUPAC name of propan-2-yl 2-cyano-4-ethyl-3-oxohexanoate (CID 90726071) is propan-2-yl 2-cyano-4-ethyl-3-oxohexanoate.
What is the SMILES notation for propan-2-yl 2-cyano-4-ethyl-3-oxohexanoate?
The canonical SMILES for propan-2-yl 2-cyano-4-ethyl-3-oxohexanoate is CCC(CC)C(=O)C(C#N)C(=O)OC(C)C.
What is the InChIKey of propan-2-yl 2-cyano-4-ethyl-3-oxohexanoate?
The InChIKey is HVWSAXAGJXVUDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO3/c1-5-9(6-2)11(14)10(7-13)12(15)16-8(3)4/h8-10H,5-6H2,1-4H3.
What are the key properties of propan-2-yl 2-cyano-4-ethyl-3-oxohexanoate?
propan-2-yl 2-cyano-4-ethyl-3-oxohexanoate has a molecular weight of 225.29 g/mol, XLogP of 2.08, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-cyano-4-ethyl-3-oxohexanoate is sourced from PubChem (CID 90726071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).