acetyl 4,9-diisocyanatononanoate

C13H18N2O5 — CID 174681384

IUPACacetyl 4,9-diisocyanatononanoate
SMILESCC(=O)OC(=O)CCC(CCCCCN=C=O)N=C=O
InChIInChI=1S/C13H18N2O5/c1-11(18)20-13(19)7-6-12(15-10-17)5-3-2-4-8-14-9-16/h12H,2-8H2,1H3
InChIKeyBQIBBYPYSDVDAQ-UHFFFAOYSA-N
MW282.30 g/mol
LogP1.46
Rot. Bonds10

About acetyl 4,9-diisocyanatononanoate

acetyl 4,9-diisocyanatononanoate (PubChem CID 174681384) has the molecular formula C13H18N2O5 and a molecular weight of 282.30 g/mol. Its IUPAC name is acetyl 4,9-diisocyanatononanoate.

Molecular Properties

Compound Nameacetyl 4,9-diisocyanatononanoate
PubChem CID174681384
Molecular FormulaC13H18N2O5
Molecular Weight282.30 g/mol
Exact Mass282.12
IUPAC Nameacetyl 4,9-diisocyanatononanoate
SMILESCC(=O)OC(=O)CCC(CCCCCN=C=O)N=C=O
InChIInChI=1S/C13H18N2O5/c1-11(18)20-13(19)7-6-12(15-10-17)5-3-2-4-8-14-9-16/h12H,2-8H2,1H3
InChIKeyBQIBBYPYSDVDAQ-UHFFFAOYSA-N
XLogP1.46
TPSA102.23 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.30
LogP ≤ 51.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

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Related Compounds

5,9-diisocyanatononanoic acid
CID 88800623
(7S)-1,7-diisocyanatoundecane
CID 89383286
9,19-diisocyanatononadec-1-ene
CID 88776266
2-hydroxyethyl 4,9-diisocyanato-2-methylidenenonanoate
CID 91384616
ethyl (2S)-2,6-diisocyanatohexanoate
CID 71440643
ethyl 2,6-diisocyanatohexanoate
CID 10013919
1-isocyanato-23-methyltetracosane
CID 140840712
1,1,5-triisocyanatopentane
CID 134346461
1,15-diisocyanatopentadecane
CID 14454785
1,10-diisocyanatodecane;1,12-diisocyanatododecane
CID 126503786
1,6-diisocyanatohexane;1,5-diisocyanatopentane
CID 23110384
1-(1,6-diisocyanatohexylsulfanyl)-1,6-diisocyanatohexane
CID 57263337

Frequently Asked Questions

What is the IUPAC name of acetyl 4,9-diisocyanatononanoate?
The IUPAC name of acetyl 4,9-diisocyanatononanoate (CID 174681384) is acetyl 4,9-diisocyanatononanoate.
What is the SMILES notation for acetyl 4,9-diisocyanatononanoate?
The canonical SMILES for acetyl 4,9-diisocyanatononanoate is CC(=O)OC(=O)CCC(CCCCCN=C=O)N=C=O.
What is the InChIKey of acetyl 4,9-diisocyanatononanoate?
The InChIKey is BQIBBYPYSDVDAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O5/c1-11(18)20-13(19)7-6-12(15-10-17)5-3-2-4-8-14-9-16/h12H,2-8H2,1H3.
What are the key properties of acetyl 4,9-diisocyanatononanoate?
acetyl 4,9-diisocyanatononanoate has a molecular weight of 282.30 g/mol, XLogP of 1.46, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for acetyl 4,9-diisocyanatononanoate is sourced from PubChem (CID 174681384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).