19-isocyanatononadecanoic acid

C20H37NO3 — CID 87686800

IUPAC19-isocyanatononadecanoic acid
SMILESO=C=NCCCCCCCCCCCCCCCCCCC(=O)O
InChIInChI=1S/C20H37NO3/c22-19-21-18-16-14-12-10-8-6-4-2-1-3-5-7-9-11-13-15-17-20(23)24/h1-18H2,(H,23,24)
InChIKeyLVNRFGUFWXVDEB-UHFFFAOYSA-N
MW339.52 g/mol
LogP6.04
Rot. Bonds19

About 19-isocyanatononadecanoic acid

19-isocyanatononadecanoic acid (PubChem CID 87686800) has the molecular formula C20H37NO3 and a molecular weight of 339.52 g/mol. Its IUPAC name is 19-isocyanatononadecanoic acid.

Molecular Properties

Compound Name19-isocyanatononadecanoic acid
PubChem CID87686800
Molecular FormulaC20H37NO3
Molecular Weight339.52 g/mol
Exact Mass339.28
IUPAC Name19-isocyanatononadecanoic acid
SMILESO=C=NCCCCCCCCCCCCCCCCCCC(=O)O
InChIInChI=1S/C20H37NO3/c22-19-21-18-16-14-12-10-8-6-4-2-1-3-5-7-9-11-13-15-17-20(23)24/h1-18H2,(H,23,24)
InChIKeyLVNRFGUFWXVDEB-UHFFFAOYSA-N
XLogP6.04
TPSA66.73 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds19
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500339.52
LogP ≤ 56.04
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

1,6-diisocyanatohexane;propanedioic acid
CID 161161665
1,11-diisocyanatoundecan-6-one
CID 102249714
1,10-diisocyanatodecane;1,12-diisocyanatododecane
CID 126503786
1,6-diisocyanatohexane;1,5-diisocyanatopentane
CID 23110384
1,15-diisocyanatopentadecane
CID 14454785
5,9-diisocyanatononanoic acid
CID 88800623
triacontanedioic acid
CID 5322010
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
dodecanedioic acid;bis(tridecanedioic acid)
CID 87373965

Frequently Asked Questions

What is the IUPAC name of 19-isocyanatononadecanoic acid?
The IUPAC name of 19-isocyanatononadecanoic acid (CID 87686800) is 19-isocyanatononadecanoic acid.
What is the SMILES notation for 19-isocyanatononadecanoic acid?
The canonical SMILES for 19-isocyanatononadecanoic acid is O=C=NCCCCCCCCCCCCCCCCCCC(=O)O.
What is the InChIKey of 19-isocyanatononadecanoic acid?
The InChIKey is LVNRFGUFWXVDEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H37NO3/c22-19-21-18-16-14-12-10-8-6-4-2-1-3-5-7-9-11-13-15-17-20(23)24/h1-18H2,(H,23,24).
What are the key properties of 19-isocyanatononadecanoic acid?
19-isocyanatononadecanoic acid has a molecular weight of 339.52 g/mol, XLogP of 6.04, 19 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 19-isocyanatononadecanoic acid is sourced from PubChem (CID 87686800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).