8-oxooctanoyl isocyanate

C9H13NO3 — CID 175108749

IUPAC8-oxooctanoyl isocyanate
SMILESO=C=NC(=O)CCCCCCC=O
InChIInChI=1S/C9H13NO3/c11-7-5-3-1-2-4-6-9(13)10-8-12/h7H,1-6H2
InChIKeyCHGSDSJMJVITIZ-UHFFFAOYSA-N
MW183.21 g/mol
LogP1.39
Rot. Bonds7

About 8-oxooctanoyl isocyanate

8-oxooctanoyl isocyanate (PubChem CID 175108749) has the molecular formula C9H13NO3 and a molecular weight of 183.21 g/mol. Its IUPAC name is 8-oxooctanoyl isocyanate.

Molecular Properties

Compound Name8-oxooctanoyl isocyanate
PubChem CID175108749
Molecular FormulaC9H13NO3
Molecular Weight183.21 g/mol
Exact Mass183.09
IUPAC Name8-oxooctanoyl isocyanate
SMILESO=C=NC(=O)CCCCCCC=O
InChIInChI=1S/C9H13NO3/c11-7-5-3-1-2-4-6-9(13)10-8-12/h7H,1-6H2
InChIKeyCHGSDSJMJVITIZ-UHFFFAOYSA-N
XLogP1.39
TPSA63.57 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.21
LogP ≤ 51.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'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

5-oxopentanoyl isocyanate
CID 175270373
14-isocyanato-14-oxotetradecanoic acid
CID 130228546
17-oxoheptadecanamide
CID 54112129
12-oxododecanamide
CID 54019408
11-oxoundecanoyl chloride
CID 56995388
18-oxooctadecanoyl iodide
CID 88943662
2-oxododecanedial
CID 175394430
9-oxononanoate
CID 21270557
4,5-dioxoheptadecanedial
CID 172835159
pentadecanedial
CID 22887412
bis(6-oxohexanoyl) dodecanedioate
CID 57274603
N-methyl-18-oxooctadecanamide
CID 145081820

Frequently Asked Questions

What is the IUPAC name of 8-oxooctanoyl isocyanate?
The IUPAC name of 8-oxooctanoyl isocyanate (CID 175108749) is 8-oxooctanoyl isocyanate.
What is the SMILES notation for 8-oxooctanoyl isocyanate?
The canonical SMILES for 8-oxooctanoyl isocyanate is O=C=NC(=O)CCCCCCC=O.
What is the InChIKey of 8-oxooctanoyl isocyanate?
The InChIKey is CHGSDSJMJVITIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO3/c11-7-5-3-1-2-4-6-9(13)10-8-12/h7H,1-6H2.
What are the key properties of 8-oxooctanoyl isocyanate?
8-oxooctanoyl isocyanate has a molecular weight of 183.21 g/mol, XLogP of 1.39, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-oxooctanoyl isocyanate is sourced from PubChem (CID 175108749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).