tert-butyl (Z,2S)-2-cyano-2-methyl-5-oxohex-3-enoate

C12H17NO3 — CID 102082975

IUPACtert-butyl (Z,2S)-2-cyano-2-methyl-5-oxohex-3-enoate
SMILESCC(=O)/C=C\[C@@](C)(C#N)C(=O)OC(C)(C)C
InChIInChI=1S/C12H17NO3/c1-9(14)6-7-12(5,8-13)10(15)16-11(2,3)4/h6-7H,1-5H3/b7-6-/t12-/m0/s1
InChIKeyYVBGJHAZXYLBTB-DGMVEKRQSA-N
MW223.27 g/mol
LogP2.00
Rot. Bonds3

About tert-butyl (Z,2S)-2-cyano-2-methyl-5-oxohex-3-enoate

tert-butyl (Z,2S)-2-cyano-2-methyl-5-oxohex-3-enoate (PubChem CID 102082975) has the molecular formula C12H17NO3 and a molecular weight of 223.27 g/mol. Its IUPAC name is tert-butyl (Z,2S)-2-cyano-2-methyl-5-oxohex-3-enoate.

Molecular Properties

Compound Nametert-butyl (Z,2S)-2-cyano-2-methyl-5-oxohex-3-enoate
PubChem CID102082975
Molecular FormulaC12H17NO3
Molecular Weight223.27 g/mol
Exact Mass223.12
IUPAC Nametert-butyl (Z,2S)-2-cyano-2-methyl-5-oxohex-3-enoate
SMILESCC(=O)/C=C\[C@@](C)(C#N)C(=O)OC(C)(C)C
InChIInChI=1S/C12H17NO3/c1-9(14)6-7-12(5,8-13)10(15)16-11(2,3)4/h6-7H,1-5H3/b7-6-/t12-/m0/s1
InChIKeyYVBGJHAZXYLBTB-DGMVEKRQSA-N
XLogP2.00
TPSA67.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.27
LogP ≤ 52.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

tert-butyl (Z)-4-oxopent-2-enoate
CID 58880394
(Z)-5,5-dimethylhex-3-en-2-one
CID 59028439
tert-butyl (Z)-3-cyanoprop-2-enoate;prop-2-enoic acid
CID 174963265
tert-butyl 2-cyano-2-isocyanopropanoate
CID 10899271
5-hydroperoxy-5-methylhex-3-en-2-one
CID 165357980
tert-butyl 2-cyanopenta-2,4-dienoate
CID 57006848
(E)-5,5,6,6-tetramethylhept-3-en-2-one
CID 12612667
tert-butyl prop-2-enoate
CID 158231977
tert-butyl (E)-5-oxohex-3-enoate
CID 102126041
tert-butyl N-[(E)-3-oxobut-1-enyl]-N-prop-2-enylcarbamate
CID 11356552
1-O-tert-butyl 4-O-ethyl 2-cyano-2-prop-2-enylbutanedioate
CID 135002371
2-cyanopropan-2-yl prop-2-enoate
CID 87192601

Frequently Asked Questions

What is the IUPAC name of tert-butyl (Z,2S)-2-cyano-2-methyl-5-oxohex-3-enoate?
The IUPAC name of tert-butyl (Z,2S)-2-cyano-2-methyl-5-oxohex-3-enoate (CID 102082975) is tert-butyl (Z,2S)-2-cyano-2-methyl-5-oxohex-3-enoate.
What is the SMILES notation for tert-butyl (Z,2S)-2-cyano-2-methyl-5-oxohex-3-enoate?
The canonical SMILES for tert-butyl (Z,2S)-2-cyano-2-methyl-5-oxohex-3-enoate is CC(=O)/C=C\[C@@](C)(C#N)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (Z,2S)-2-cyano-2-methyl-5-oxohex-3-enoate?
The InChIKey is YVBGJHAZXYLBTB-DGMVEKRQSA-N. The full InChI is InChI=1S/C12H17NO3/c1-9(14)6-7-12(5,8-13)10(15)16-11(2,3)4/h6-7H,1-5H3/b7-6-/t12-/m0/s1.
What are the key properties of tert-butyl (Z,2S)-2-cyano-2-methyl-5-oxohex-3-enoate?
tert-butyl (Z,2S)-2-cyano-2-methyl-5-oxohex-3-enoate has a molecular weight of 223.27 g/mol, XLogP of 2.00, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (Z,2S)-2-cyano-2-methyl-5-oxohex-3-enoate is sourced from PubChem (CID 102082975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).