diethyl 2-(1-cyanopropyl)-2-prop-2-enylpropanedioate

C14H21NO4 — CID 102102771

IUPACdiethyl 2-(1-cyanopropyl)-2-prop-2-enylpropanedioate
SMILESC=CCC(C(=O)OCC)(C(=O)OCC)C(C#N)CC
InChIInChI=1S/C14H21NO4/c1-5-9-14(11(6-2)10-15,12(16)18-7-3)13(17)19-8-4/h5,11H,1,6-9H2,2-4H3
InChIKeyVMOZRPFGCWJOOG-UHFFFAOYSA-N
MW267.32 g/mol
LogP2.22
Rot. Bonds8

About diethyl 2-(1-cyanopropyl)-2-prop-2-enylpropanedioate

diethyl 2-(1-cyanopropyl)-2-prop-2-enylpropanedioate (PubChem CID 102102771) has the molecular formula C14H21NO4 and a molecular weight of 267.32 g/mol. Its IUPAC name is diethyl 2-(1-cyanopropyl)-2-prop-2-enylpropanedioate.

Molecular Properties

Compound Namediethyl 2-(1-cyanopropyl)-2-prop-2-enylpropanedioate
PubChem CID102102771
Molecular FormulaC14H21NO4
Molecular Weight267.32 g/mol
Exact Mass267.15
IUPAC Namediethyl 2-(1-cyanopropyl)-2-prop-2-enylpropanedioate
SMILESC=CCC(C(=O)OCC)(C(=O)OCC)C(C#N)CC
InChIInChI=1S/C14H21NO4/c1-5-9-14(11(6-2)10-15,12(16)18-7-3)13(17)19-8-4/h5,11H,1,6-9H2,2-4H3
InChIKeyVMOZRPFGCWJOOG-UHFFFAOYSA-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': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

ethyl (E)-2-cyano-3-methyl-2-prop-2-enylpent-3-enoate
CID 5381973
ethyl (2S)-2-[(1R)-1-hydroxypropyl]-2-methylpent-4-enoate
CID 58226973
1-O-tert-butyl 4-O-ethyl 2-cyano-2-prop-2-enylbutanedioate
CID 135002371
ethyl 2-amino-2-methylpent-4-enoate
CID 10103394
ethyl (2S)-2-[(1S)-1-methoxyethyl]-2-methylpent-4-enoate
CID 101058403
ethyl (2R)-2-[(1S)-1-hydroxyethyl]-2-methylpent-4-enoate
CID 13299649
diethyl 2-but-3-enyl-2-propan-2-ylpropanedioate
CID 113360268
ethyl (2S)-2-[(1S)-1-hydroxyethyl]-2-methylpent-4-enoate
CID 13299650
ethyl (2S)-2-acetyl-2-methylpent-4-enoate
CID 10943138
ethyl 2-acetyl-2-methylpent-4-enoate
CID 10910217
diethyl 2-pent-3-ynyl-2-prop-2-enylpropanedioate
CID 101238764
4,4-bis(ethoxycarbonyl)hept-6-enoic acid
CID 10635887

Frequently Asked Questions

What is the IUPAC name of diethyl 2-(1-cyanopropyl)-2-prop-2-enylpropanedioate?
The IUPAC name of diethyl 2-(1-cyanopropyl)-2-prop-2-enylpropanedioate (CID 102102771) is diethyl 2-(1-cyanopropyl)-2-prop-2-enylpropanedioate.
What is the SMILES notation for diethyl 2-(1-cyanopropyl)-2-prop-2-enylpropanedioate?
The canonical SMILES for diethyl 2-(1-cyanopropyl)-2-prop-2-enylpropanedioate is C=CCC(C(=O)OCC)(C(=O)OCC)C(C#N)CC.
What is the InChIKey of diethyl 2-(1-cyanopropyl)-2-prop-2-enylpropanedioate?
The InChIKey is VMOZRPFGCWJOOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO4/c1-5-9-14(11(6-2)10-15,12(16)18-7-3)13(17)19-8-4/h5,11H,1,6-9H2,2-4H3.
What are the key properties of diethyl 2-(1-cyanopropyl)-2-prop-2-enylpropanedioate?
diethyl 2-(1-cyanopropyl)-2-prop-2-enylpropanedioate 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 diethyl 2-(1-cyanopropyl)-2-prop-2-enylpropanedioate is sourced from PubChem (CID 102102771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).