isocyanic acid;undec-10-enoic acid

C14H23N3O5 — CID 172822510

IUPACisocyanic acid;undec-10-enoic acid
SMILESC=CCCCCCCCCC(=O)O.N=C=O.N=C=O.N=C=O
InChIInChI=1S/C11H20O2.3CHNO/c1-2-3-4-5-6-7-8-9-10-11(12)13;3*2-1-3/h2H,1,3-10H2,(H,12,13);3*2H
InChIKeyUKJSHXTVLHBKNZ-UHFFFAOYSA-N
MW313.35 g/mol
LogP3.08
Rot. Bonds9

About isocyanic acid;undec-10-enoic acid

isocyanic acid;undec-10-enoic acid (PubChem CID 172822510) has the molecular formula C14H23N3O5 and a molecular weight of 313.35 g/mol. Its IUPAC name is isocyanic acid;undec-10-enoic acid.

Molecular Properties

Compound Nameisocyanic acid;undec-10-enoic acid
PubChem CID172822510
Molecular FormulaC14H23N3O5
Molecular Weight313.35 g/mol
Exact Mass313.16
IUPAC Nameisocyanic acid;undec-10-enoic acid
SMILESC=CCCCCCCCCC(=O)O.N=C=O.N=C=O.N=C=O
InChIInChI=1S/C11H20O2.3CHNO/c1-2-3-4-5-6-7-8-9-10-11(12)13;3*2-1-3/h2H,1,3-10H2,(H,12,13);3*2H
InChIKeyUKJSHXTVLHBKNZ-UHFFFAOYSA-N
XLogP3.08
TPSA160.06 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.35
LogP ≤ 53.08
H-Bond Donors ≤ 54
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': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

isocyanic acid;methane;non-8-enoic acid
CID 174797729
tritriacont-32-enoic acid
CID 54063641
octadec-17-enoic acid
CID 5312444
nonadec-18-enoic acid
CID 543857
hept-6-enoic acid;undec-10-enoic acid
CID 87675195
alumane;undec-10-enoic acid;hydrochloride
CID 175378056
carbon dioxide;dodecanoic acid;undec-1-ene
CID 169429904
hexane-1,6-diol;undec-10-enoic acid
CID 87494369
dec-1-ene;dec-9-enoic acid
CID 87497067
2,2,2-trifluoroacetic acid;undec-10-enoic acid
CID 166789468
buta-1,3-diene;decanedioic acid
CID 87614862
heptadeca-12,16-dienoic acid
CID 91393607

Frequently Asked Questions

What is the IUPAC name of isocyanic acid;undec-10-enoic acid?
The IUPAC name of isocyanic acid;undec-10-enoic acid (CID 172822510) is isocyanic acid;undec-10-enoic acid.
What is the SMILES notation for isocyanic acid;undec-10-enoic acid?
The canonical SMILES for isocyanic acid;undec-10-enoic acid is C=CCCCCCCCCC(=O)O.N=C=O.N=C=O.N=C=O.
What is the InChIKey of isocyanic acid;undec-10-enoic acid?
The InChIKey is UKJSHXTVLHBKNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20O2.3CHNO/c1-2-3-4-5-6-7-8-9-10-11(12)13;3*2-1-3/h2H,1,3-10H2,(H,12,13);3*2H.
What are the key properties of isocyanic acid;undec-10-enoic acid?
isocyanic acid;undec-10-enoic acid has a molecular weight of 313.35 g/mol, XLogP of 3.08, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for isocyanic acid;undec-10-enoic acid is sourced from PubChem (CID 172822510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).