11-isocyanatododecanoic acid

C13H23NO3 — CID 21452299

IUPAC11-isocyanatododecanoic acid
SMILESCC(CCCCCCCCCC(=O)O)N=C=O
InChIInChI=1S/C13H23NO3/c1-12(14-11-15)9-7-5-3-2-4-6-8-10-13(16)17/h12H,2-10H2,1H3,(H,16,17)
InChIKeyVNPKJEZQINMAEG-UHFFFAOYSA-N
MW241.33 g/mol
LogP3.31
Rot. Bonds11

About 11-isocyanatododecanoic acid

11-isocyanatododecanoic acid (PubChem CID 21452299) has the molecular formula C13H23NO3 and a molecular weight of 241.33 g/mol. Its IUPAC name is 11-isocyanatododecanoic acid.

Molecular Properties

Compound Name11-isocyanatododecanoic acid
PubChem CID21452299
Molecular FormulaC13H23NO3
Molecular Weight241.33 g/mol
Exact Mass241.17
IUPAC Name11-isocyanatododecanoic acid
SMILESCC(CCCCCCCCCC(=O)O)N=C=O
InChIInChI=1S/C13H23NO3/c1-12(14-11-15)9-7-5-3-2-4-6-8-10-13(16)17/h12H,2-10H2,1H3,(H,16,17)
InChIKeyVNPKJEZQINMAEG-UHFFFAOYSA-N
XLogP3.31
TPSA66.73 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.33
LogP ≤ 53.31
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

10-isocyanatoundecanoic acid;hydrochloride
CID 88827021
5-isothiocyanatohexanoic acid
CID 87482879
19-methylheptatriacontanedioic acid
CID 141009772
16-methylheptadecanoic acid
CID 87200881
4-(iminomethylideneamino)-N,N-dimethylpentan-1-amine;octadecanoic acid
CID 174947314
copper;6-methylheptanoic acid;7-methyloctanoic acid
CID 170842842
azane;16-methylheptadecanoic acid
CID 161380406
8-methylnonanoic acid;zinc
CID 175431403
20-hydroxyhenicosanoic acid
CID 19591814
19-hydroxyicosanoic acid
CID 14535566
iron;6-methylheptanoic acid;7-methyloctanoic acid
CID 56844011
1-chloro-4-isocyanatopentane
CID 158579736

Frequently Asked Questions

What is the IUPAC name of 11-isocyanatododecanoic acid?
The IUPAC name of 11-isocyanatododecanoic acid (CID 21452299) is 11-isocyanatododecanoic acid.
What is the SMILES notation for 11-isocyanatododecanoic acid?
The canonical SMILES for 11-isocyanatododecanoic acid is CC(CCCCCCCCCC(=O)O)N=C=O.
What is the InChIKey of 11-isocyanatododecanoic acid?
The InChIKey is VNPKJEZQINMAEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NO3/c1-12(14-11-15)9-7-5-3-2-4-6-8-10-13(16)17/h12H,2-10H2,1H3,(H,16,17).
What are the key properties of 11-isocyanatododecanoic acid?
11-isocyanatododecanoic acid has a molecular weight of 241.33 g/mol, XLogP of 3.31, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 11-isocyanatododecanoic acid is sourced from PubChem (CID 21452299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).