14-isocyanato-14-oxotetradecanoic acid

C15H25NO4 — CID 130228546

IUPAC14-isocyanato-14-oxotetradecanoic acid
SMILESO=C=NC(=O)CCCCCCCCCCCCC(=O)O
InChIInChI=1S/C15H25NO4/c17-13-16-14(18)11-9-7-5-3-1-2-4-6-8-10-12-15(19)20/h1-12H2,(H,19,20)
InChIKeyZJQDCZNRIDUMQO-UHFFFAOYSA-N
MW283.37 g/mol
LogP3.61
Rot. Bonds13

About 14-isocyanato-14-oxotetradecanoic acid

14-isocyanato-14-oxotetradecanoic acid (PubChem CID 130228546) has the molecular formula C15H25NO4 and a molecular weight of 283.37 g/mol. Its IUPAC name is 14-isocyanato-14-oxotetradecanoic acid.

Molecular Properties

Compound Name14-isocyanato-14-oxotetradecanoic acid
PubChem CID130228546
Molecular FormulaC15H25NO4
Molecular Weight283.37 g/mol
Exact Mass283.18
IUPAC Name14-isocyanato-14-oxotetradecanoic acid
SMILESO=C=NC(=O)CCCCCCCCCCCCC(=O)O
InChIInChI=1S/C15H25NO4/c17-13-16-14(18)11-9-7-5-3-1-2-4-6-8-10-12-15(19)20/h1-12H2,(H,19,20)
InChIKeyZJQDCZNRIDUMQO-UHFFFAOYSA-N
XLogP3.61
TPSA83.80 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.37
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

8-oxooctanoyl isocyanate
CID 175108749
decanedioic acid;hexanedioic acid;octanedioic acid
CID 159110511
heptadecanedioic acid
CID 3083765
decanedioic acid;hexanedioic acid;nonanedioic acid;octanedioic acid
CID 159068248
tridecanedioic acid;undecanedioic acid
CID 158333715
tetradecanedioic acid
CID 13185
decanedioic acid;tris(nonanedioic acid)
CID 159759294
triacontanedioic acid
CID 5322010
dodecanedioic acid;bis(tridecanedioic acid)
CID 87373965
decanedioic acid;icosanedioic acid
CID 161217033
19-isocyanatononadecanoic acid
CID 87686800
5-oxopentanoyl isocyanate
CID 175270373

Frequently Asked Questions

What is the IUPAC name of 14-isocyanato-14-oxotetradecanoic acid?
The IUPAC name of 14-isocyanato-14-oxotetradecanoic acid (CID 130228546) is 14-isocyanato-14-oxotetradecanoic acid.
What is the SMILES notation for 14-isocyanato-14-oxotetradecanoic acid?
The canonical SMILES for 14-isocyanato-14-oxotetradecanoic acid is O=C=NC(=O)CCCCCCCCCCCCC(=O)O.
What is the InChIKey of 14-isocyanato-14-oxotetradecanoic acid?
The InChIKey is ZJQDCZNRIDUMQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25NO4/c17-13-16-14(18)11-9-7-5-3-1-2-4-6-8-10-12-15(19)20/h1-12H2,(H,19,20).
What are the key properties of 14-isocyanato-14-oxotetradecanoic acid?
14-isocyanato-14-oxotetradecanoic acid has a molecular weight of 283.37 g/mol, XLogP of 3.61, 13 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 14-isocyanato-14-oxotetradecanoic acid is sourced from PubChem (CID 130228546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).