dimethyl 2-[(Z)-1-cyanooct-1-en-3-yl]propanedioate

C14H21NO4 — CID 24977021

IUPACdimethyl 2-[(Z)-1-cyanooct-1-en-3-yl]propanedioate
SMILESCCCCCC(/C=C\C#N)C(C(=O)OC)C(=O)OC
InChIInChI=1S/C14H21NO4/c1-4-5-6-8-11(9-7-10-15)12(13(16)18-2)14(17)19-3/h7,9,11-12H,4-6,8H2,1-3H3/b9-7-
InChIKeyCYJSVKJZQRTPEM-CLFYSBASSA-N
MW267.32 g/mol
LogP2.22
Rot. Bonds8

About dimethyl 2-[(Z)-1-cyanooct-1-en-3-yl]propanedioate

dimethyl 2-[(Z)-1-cyanooct-1-en-3-yl]propanedioate (PubChem CID 24977021) has the molecular formula C14H21NO4 and a molecular weight of 267.32 g/mol. Its IUPAC name is dimethyl 2-[(Z)-1-cyanooct-1-en-3-yl]propanedioate.

Molecular Properties

Compound Namedimethyl 2-[(Z)-1-cyanooct-1-en-3-yl]propanedioate
PubChem CID24977021
Molecular FormulaC14H21NO4
Molecular Weight267.32 g/mol
Exact Mass267.15
IUPAC Namedimethyl 2-[(Z)-1-cyanooct-1-en-3-yl]propanedioate
SMILESCCCCCC(/C=C\C#N)C(C(=O)OC)C(=O)OC
InChIInChI=1S/C14H21NO4/c1-4-5-6-8-11(9-7-10-15)12(13(16)18-2)14(17)19-3/h7,9,11-12H,4-6,8H2,1-3H3/b9-7-
InChIKeyCYJSVKJZQRTPEM-CLFYSBASSA-N
XLogP2.22
TPSA76.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.32
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

dimethyl 2-[(3R)-hept-1-en-3-yl]propanedioate
CID 14170343
dimethyl 2-[(E,2R)-4-cyanobut-3-en-2-yl]propanedioate
CID 11506731
methyl 2-acetyl-3-ethenyloctanoate
CID 132536244
methyl 2-acetyl-3-[(E)-2-dimethoxyphosphorylethenyl]octanoate
CID 71514273
methyl 2-undecyltridecanoate
CID 176610383
4-hydroxydec-2-enenitrile
CID 73187760
methyl (E)-2-hydroxyoctadec-10-en-8,12-diynoate
CID 87615044
methyl 2-propyltetradecanoate
CID 174361538
diethyl 2-(1-oxooctan-2-yl)propanedioate
CID 75971546
methyl 2-ethenyloctanoate
CID 12739558
methyl (2S)-2-hydroxyheptanoate
CID 71444954
dimethyl 2-dodecylpropanedioate
CID 158514957

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[(Z)-1-cyanooct-1-en-3-yl]propanedioate?
The IUPAC name of dimethyl 2-[(Z)-1-cyanooct-1-en-3-yl]propanedioate (CID 24977021) is dimethyl 2-[(Z)-1-cyanooct-1-en-3-yl]propanedioate.
What is the SMILES notation for dimethyl 2-[(Z)-1-cyanooct-1-en-3-yl]propanedioate?
The canonical SMILES for dimethyl 2-[(Z)-1-cyanooct-1-en-3-yl]propanedioate is CCCCCC(/C=C\C#N)C(C(=O)OC)C(=O)OC.
What is the InChIKey of dimethyl 2-[(Z)-1-cyanooct-1-en-3-yl]propanedioate?
The InChIKey is CYJSVKJZQRTPEM-CLFYSBASSA-N. The full InChI is InChI=1S/C14H21NO4/c1-4-5-6-8-11(9-7-10-15)12(13(16)18-2)14(17)19-3/h7,9,11-12H,4-6,8H2,1-3H3/b9-7-.
What are the key properties of dimethyl 2-[(Z)-1-cyanooct-1-en-3-yl]propanedioate?
dimethyl 2-[(Z)-1-cyanooct-1-en-3-yl]propanedioate has a molecular weight of 267.32 g/mol, XLogP of 2.22, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[(Z)-1-cyanooct-1-en-3-yl]propanedioate is sourced from PubChem (CID 24977021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).