methyl (E)-6-acetyloxy-2-cyanohex-4-enoate

C10H13NO4 — CID 102440535

IUPACmethyl (E)-6-acetyloxy-2-cyanohex-4-enoate
SMILESCOC(=O)C(C#N)C/C=C/COC(C)=O
InChIInChI=1S/C10H13NO4/c1-8(12)15-6-4-3-5-9(7-11)10(13)14-2/h3-4,9H,5-6H2,1-2H3/b4-3+
InChIKeyZCXIUVRAPMBBMC-ONEGZZNKSA-N
MW211.22 g/mol
LogP0.81
Rot. Bonds5

About methyl (E)-6-acetyloxy-2-cyanohex-4-enoate

methyl (E)-6-acetyloxy-2-cyanohex-4-enoate (PubChem CID 102440535) has the molecular formula C10H13NO4 and a molecular weight of 211.22 g/mol. Its IUPAC name is methyl (E)-6-acetyloxy-2-cyanohex-4-enoate.

Molecular Properties

Compound Namemethyl (E)-6-acetyloxy-2-cyanohex-4-enoate
PubChem CID102440535
Molecular FormulaC10H13NO4
Molecular Weight211.22 g/mol
Exact Mass211.08
IUPAC Namemethyl (E)-6-acetyloxy-2-cyanohex-4-enoate
SMILESCOC(=O)C(C#N)C/C=C/COC(C)=O
InChIInChI=1S/C10H13NO4/c1-8(12)15-6-4-3-5-9(7-11)10(13)14-2/h3-4,9H,5-6H2,1-2H3/b4-3+
InChIKeyZCXIUVRAPMBBMC-ONEGZZNKSA-N
XLogP0.81
TPSA76.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.22
LogP ≤ 50.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

potassium 2-cyano-3-methoxy-3-oxopropan-1-olate
CID 21344726
methyl 2-cyano-3-methoxypropanoate
CID 88578090
4-hydroxybut-2-enyl acetate
CID 54073989
methyl (2R)-2-cyano-3-(3-methylcyclobutyl)propanoate
CID 129433831
methyl 2-cyanohept-6-enoate
CID 15363749
methyl 2-cyano-5,5-dimethyl-4-oxohexanoate
CID 59345805
methyl 3-(aziridin-1-yl)-2-cyanopropanoate
CID 57033224
methyl 5-bromo-2-cyanopentanoate
CID 101369397
1-O-[(E)-but-2-enyl] 4-O-methyl 3-cyano-2-oxobutanedioate
CID 163920216
[(E)-5,5-bis(diethoxyphosphoryl)pent-2-enyl] acetate
CID 19699967
3-O-[(E)-5-acetyloxypent-3-enyl] 1-O-methyl propanedioate
CID 56850769
methyl 2-cyanohept-6-ynoate
CID 15179027

Frequently Asked Questions

What is the IUPAC name of methyl (E)-6-acetyloxy-2-cyanohex-4-enoate?
The IUPAC name of methyl (E)-6-acetyloxy-2-cyanohex-4-enoate (CID 102440535) is methyl (E)-6-acetyloxy-2-cyanohex-4-enoate.
What is the SMILES notation for methyl (E)-6-acetyloxy-2-cyanohex-4-enoate?
The canonical SMILES for methyl (E)-6-acetyloxy-2-cyanohex-4-enoate is COC(=O)C(C#N)C/C=C/COC(C)=O.
What is the InChIKey of methyl (E)-6-acetyloxy-2-cyanohex-4-enoate?
The InChIKey is ZCXIUVRAPMBBMC-ONEGZZNKSA-N. The full InChI is InChI=1S/C10H13NO4/c1-8(12)15-6-4-3-5-9(7-11)10(13)14-2/h3-4,9H,5-6H2,1-2H3/b4-3+.
What are the key properties of methyl (E)-6-acetyloxy-2-cyanohex-4-enoate?
methyl (E)-6-acetyloxy-2-cyanohex-4-enoate has a molecular weight of 211.22 g/mol, XLogP of 0.81, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-6-acetyloxy-2-cyanohex-4-enoate is sourced from PubChem (CID 102440535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).