2-hydroxyethyl 4,9-diisocyanato-2-methylidenenonanoate

C14H20N2O5 — CID 91384616

IUPAC2-hydroxyethyl 4,9-diisocyanato-2-methylidenenonanoate
SMILESC=C(CC(CCCCCN=C=O)N=C=O)C(=O)OCCO
InChIInChI=1S/C14H20N2O5/c1-12(14(20)21-8-7-17)9-13(16-11-19)5-3-2-4-6-15-10-18/h13,17H,1-9H2
InChIKeyRORVIGSBWFPGLG-UHFFFAOYSA-N
MW296.32 g/mol
LogP1.07
Rot. Bonds12

About 2-hydroxyethyl 4,9-diisocyanato-2-methylidenenonanoate

2-hydroxyethyl 4,9-diisocyanato-2-methylidenenonanoate (PubChem CID 91384616) has the molecular formula C14H20N2O5 and a molecular weight of 296.32 g/mol. Its IUPAC name is 2-hydroxyethyl 4,9-diisocyanato-2-methylidenenonanoate.

Molecular Properties

Compound Name2-hydroxyethyl 4,9-diisocyanato-2-methylidenenonanoate
PubChem CID91384616
Molecular FormulaC14H20N2O5
Molecular Weight296.32 g/mol
Exact Mass296.14
IUPAC Name2-hydroxyethyl 4,9-diisocyanato-2-methylidenenonanoate
SMILESC=C(CC(CCCCCN=C=O)N=C=O)C(=O)OCCO
InChIInChI=1S/C14H20N2O5/c1-12(14(20)21-8-7-17)9-13(16-11-19)5-3-2-4-6-15-10-18/h13,17H,1-9H2
InChIKeyRORVIGSBWFPGLG-UHFFFAOYSA-N
XLogP1.07
TPSA105.39 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.32
LogP ≤ 51.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1,6-diisocyanatohexyl 2-methylprop-2-enoate
CID 174637472
5,9-diisocyanatononanoic acid
CID 88800623
(7S)-1,7-diisocyanatoundecane
CID 89383286
9,19-diisocyanatononadec-1-ene
CID 88776266
acetyl 4,9-diisocyanatononanoate
CID 174681384
2-isocyanatoethyl 2-methylidenebutanoate
CID 87903090
ethyl (2S)-2,6-diisocyanatohexanoate
CID 71440643
1-(1,6-diisocyanatohexylsulfanyl)-1,6-diisocyanatohexane
CID 57263337
13-isocyanatotridecan-1-ol
CID 87683685
9-isocyanatononan-1-ol
CID 87686288
iodomethyl 2,6-diisocyanatohexanoate
CID 167158170
2-(prop-2-enylcarbamoylamino)ethyl 2,6-diisocyanatohexanoate
CID 20603651

Frequently Asked Questions

What is the IUPAC name of 2-hydroxyethyl 4,9-diisocyanato-2-methylidenenonanoate?
The IUPAC name of 2-hydroxyethyl 4,9-diisocyanato-2-methylidenenonanoate (CID 91384616) is 2-hydroxyethyl 4,9-diisocyanato-2-methylidenenonanoate.
What is the SMILES notation for 2-hydroxyethyl 4,9-diisocyanato-2-methylidenenonanoate?
The canonical SMILES for 2-hydroxyethyl 4,9-diisocyanato-2-methylidenenonanoate is C=C(CC(CCCCCN=C=O)N=C=O)C(=O)OCCO.
What is the InChIKey of 2-hydroxyethyl 4,9-diisocyanato-2-methylidenenonanoate?
The InChIKey is RORVIGSBWFPGLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O5/c1-12(14(20)21-8-7-17)9-13(16-11-19)5-3-2-4-6-15-10-18/h13,17H,1-9H2.
What are the key properties of 2-hydroxyethyl 4,9-diisocyanato-2-methylidenenonanoate?
2-hydroxyethyl 4,9-diisocyanato-2-methylidenenonanoate has a molecular weight of 296.32 g/mol, XLogP of 1.07, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxyethyl 4,9-diisocyanato-2-methylidenenonanoate is sourced from PubChem (CID 91384616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).