diethyl 2,2-bis(2-isocyanoethyl)propanedioate

C13H18N2O4 — CID 59710673

IUPACdiethyl 2,2-bis(2-isocyanoethyl)propanedioate
SMILES[C-]#[N+]CCC(CC[N+]#[C-])(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C13H18N2O4/c1-5-18-11(16)13(7-9-14-3,8-10-15-4)12(17)19-6-2/h5-10H2,1-2H3
InChIKeyLGSMTXPZMKRODL-UHFFFAOYSA-N
MW266.30 g/mol
LogP1.72
Rot. Bonds8

About diethyl 2,2-bis(2-isocyanoethyl)propanedioate

diethyl 2,2-bis(2-isocyanoethyl)propanedioate (PubChem CID 59710673) has the molecular formula C13H18N2O4 and a molecular weight of 266.30 g/mol. Its IUPAC name is diethyl 2,2-bis(2-isocyanoethyl)propanedioate.

Molecular Properties

Compound Namediethyl 2,2-bis(2-isocyanoethyl)propanedioate
PubChem CID59710673
Molecular FormulaC13H18N2O4
Molecular Weight266.30 g/mol
Exact Mass266.13
IUPAC Namediethyl 2,2-bis(2-isocyanoethyl)propanedioate
SMILES[C-]#[N+]CCC(CC[N+]#[C-])(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C13H18N2O4/c1-5-18-11(16)13(7-9-14-3,8-10-15-4)12(17)19-6-2/h5-10H2,1-2H3
InChIKeyLGSMTXPZMKRODL-UHFFFAOYSA-N
XLogP1.72
TPSA61.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.30
LogP ≤ 51.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

diethyl 2-(2-isocyanoethyl)-2-phenylpropanedioate
CID 134872592
tetraethyl pentadecane-4,4,10,10-tetracarboxylate
CID 134314067
1-O-ethyl 3-O-propyl 2,2-dipropylpropanedioate
CID 166951365
2-(4-bromophenyl)-2-ethoxycarbonyl-4-isocyanobutanoic acid
CID 134872492
2,2-bis(2-cyanoethyl)propanedioic acid;diethyl 2,2-bis(2-cyanoethyl)propanedioate
CID 87552469
4-ethoxycarbonyl-4-(2-methylpropanoyl)heptanedioic acid
CID 21079453
diethyl 2,2-bis(hex-3-enyl)propanedioate
CID 139700137
diethyl 2-(3-hydroxypropyl)-2-propylpropanedioate
CID 103972820
4,4-bis(ethoxycarbonyl)hept-6-enoic acid
CID 10635887
diethyl 2-but-3-ynyl-2-ethylpropanedioate
CID 103972995
diethyl 2-(2,2-dimethylpropanoyloxymethyl)-2-ethylpropanedioate
CID 88990098
4-acetyl-4-ethoxycarbonyloctanoic acid
CID 12823714

Frequently Asked Questions

What is the IUPAC name of diethyl 2,2-bis(2-isocyanoethyl)propanedioate?
The IUPAC name of diethyl 2,2-bis(2-isocyanoethyl)propanedioate (CID 59710673) is diethyl 2,2-bis(2-isocyanoethyl)propanedioate.
What is the SMILES notation for diethyl 2,2-bis(2-isocyanoethyl)propanedioate?
The canonical SMILES for diethyl 2,2-bis(2-isocyanoethyl)propanedioate is [C-]#[N+]CCC(CC[N+]#[C-])(C(=O)OCC)C(=O)OCC.
What is the InChIKey of diethyl 2,2-bis(2-isocyanoethyl)propanedioate?
The InChIKey is LGSMTXPZMKRODL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O4/c1-5-18-11(16)13(7-9-14-3,8-10-15-4)12(17)19-6-2/h5-10H2,1-2H3.
What are the key properties of diethyl 2,2-bis(2-isocyanoethyl)propanedioate?
diethyl 2,2-bis(2-isocyanoethyl)propanedioate has a molecular weight of 266.30 g/mol, XLogP of 1.72, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2,2-bis(2-isocyanoethyl)propanedioate is sourced from PubChem (CID 59710673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).