dimethyl 2-(2,2-diisocyanatoethyl)octanedioate

C14H20N2O6 — CID 88651852

IUPACdimethyl 2-(2,2-diisocyanatoethyl)octanedioate
SMILESCOC(=O)CCCCCC(CC(N=C=O)N=C=O)C(=O)OC
InChIInChI=1S/C14H20N2O6/c1-21-13(19)7-5-3-4-6-11(14(20)22-2)8-12(15-9-17)16-10-18/h11-12H,3-8H2,1-2H3
InChIKeyIXVHILBJACJHMQ-UHFFFAOYSA-N
MW312.32 g/mol
LogP1.29
Rot. Bonds11

About dimethyl 2-(2,2-diisocyanatoethyl)octanedioate

dimethyl 2-(2,2-diisocyanatoethyl)octanedioate (PubChem CID 88651852) has the molecular formula C14H20N2O6 and a molecular weight of 312.32 g/mol. Its IUPAC name is dimethyl 2-(2,2-diisocyanatoethyl)octanedioate.

Molecular Properties

Compound Namedimethyl 2-(2,2-diisocyanatoethyl)octanedioate
PubChem CID88651852
Molecular FormulaC14H20N2O6
Molecular Weight312.32 g/mol
Exact Mass312.13
IUPAC Namedimethyl 2-(2,2-diisocyanatoethyl)octanedioate
SMILESCOC(=O)CCCCCC(CC(N=C=O)N=C=O)C(=O)OC
InChIInChI=1S/C14H20N2O6/c1-21-13(19)7-5-3-4-6-11(14(20)22-2)8-12(15-9-17)16-10-18/h11-12H,3-8H2,1-2H3
InChIKeyIXVHILBJACJHMQ-UHFFFAOYSA-N
XLogP1.29
TPSA111.46 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.32
LogP ≤ 51.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

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Related Compounds

trimethyl heptadecane-1,7,17-tricarboxylate
CID 102526998
tetramethyl tetradecane-1,4,11,14-tetracarboxylate
CID 142703786
dimethyl 2-ethylnonanedioate
CID 87129030
dimethyl 2-ethyloctadecanedioate
CID 87117347
dimethyl (2S)-2-tetradecylnonanedioate
CID 98231179
dimethyl 2-tetradecylnonanedioate
CID 4222825
trimethyl 1-methylhexadecane-1,8,16-tricarboxylate
CID 567053
methyl 18,18-dihydroxyoctadecanoate
CID 151355235
dimethyl 2-propan-2-yltetradecanedioate
CID 87116535
dimethyl 2-(4-oxobutyl)heptanedioate
CID 141336687
dimethyl 2-methylnonanedioate
CID 560319
bis(dimethyl decanedioate);dimethyl hexanedioate
CID 90703426

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-(2,2-diisocyanatoethyl)octanedioate?
The IUPAC name of dimethyl 2-(2,2-diisocyanatoethyl)octanedioate (CID 88651852) is dimethyl 2-(2,2-diisocyanatoethyl)octanedioate.
What is the SMILES notation for dimethyl 2-(2,2-diisocyanatoethyl)octanedioate?
The canonical SMILES for dimethyl 2-(2,2-diisocyanatoethyl)octanedioate is COC(=O)CCCCCC(CC(N=C=O)N=C=O)C(=O)OC.
What is the InChIKey of dimethyl 2-(2,2-diisocyanatoethyl)octanedioate?
The InChIKey is IXVHILBJACJHMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O6/c1-21-13(19)7-5-3-4-6-11(14(20)22-2)8-12(15-9-17)16-10-18/h11-12H,3-8H2,1-2H3.
What are the key properties of dimethyl 2-(2,2-diisocyanatoethyl)octanedioate?
dimethyl 2-(2,2-diisocyanatoethyl)octanedioate has a molecular weight of 312.32 g/mol, XLogP of 1.29, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-(2,2-diisocyanatoethyl)octanedioate is sourced from PubChem (CID 88651852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).