10-isocyanatoundecanoic acid;hydrochloride

C12H22ClNO3 — CID 88827021

IUPAC10-isocyanatoundecanoic acid;hydrochloride
SMILESCC(CCCCCCCCC(=O)O)N=C=O.Cl
InChIInChI=1S/C12H21NO3.ClH/c1-11(13-10-14)8-6-4-2-3-5-7-9-12(15)16;/h11H,2-9H2,1H3,(H,15,16);1H
InChIKeyVYGSQHNRBFXCON-UHFFFAOYSA-N
MW263.76 g/mol
LogP3.34
Rot. Bonds10

About 10-isocyanatoundecanoic acid;hydrochloride

10-isocyanatoundecanoic acid;hydrochloride (PubChem CID 88827021) has the molecular formula C12H22ClNO3 and a molecular weight of 263.76 g/mol. Its IUPAC name is 10-isocyanatoundecanoic acid;hydrochloride.

Molecular Properties

Compound Name10-isocyanatoundecanoic acid;hydrochloride
PubChem CID88827021
Molecular FormulaC12H22ClNO3
Molecular Weight263.76 g/mol
Exact Mass263.13
IUPAC Name10-isocyanatoundecanoic acid;hydrochloride
SMILESCC(CCCCCCCCC(=O)O)N=C=O.Cl
InChIInChI=1S/C12H21NO3.ClH/c1-11(13-10-14)8-6-4-2-3-5-7-9-12(15)16;/h11H,2-9H2,1H3,(H,15,16);1H
InChIKeyVYGSQHNRBFXCON-UHFFFAOYSA-N
XLogP3.34
TPSA66.73 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.76
LogP ≤ 53.34
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

11-isocyanatododecanoic acid
CID 21452299
5-isothiocyanatohexanoic acid
CID 87482879
19-methylheptatriacontanedioic acid
CID 141009772
16-methylheptadecanoic acid
CID 87200881
2-propan-2-ylheptadecanedioic acid;dihydrochloride
CID 89462936
4-methylhexadecanedioic acid;dihydrochloride
CID 89463142
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

Frequently Asked Questions

What is the IUPAC name of 10-isocyanatoundecanoic acid;hydrochloride?
The IUPAC name of 10-isocyanatoundecanoic acid;hydrochloride (CID 88827021) is 10-isocyanatoundecanoic acid;hydrochloride.
What is the SMILES notation for 10-isocyanatoundecanoic acid;hydrochloride?
The canonical SMILES for 10-isocyanatoundecanoic acid;hydrochloride is CC(CCCCCCCCC(=O)O)N=C=O.Cl.
What is the InChIKey of 10-isocyanatoundecanoic acid;hydrochloride?
The InChIKey is VYGSQHNRBFXCON-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO3.ClH/c1-11(13-10-14)8-6-4-2-3-5-7-9-12(15)16;/h11H,2-9H2,1H3,(H,15,16);1H.
What are the key properties of 10-isocyanatoundecanoic acid;hydrochloride?
10-isocyanatoundecanoic acid;hydrochloride has a molecular weight of 263.76 g/mol, XLogP of 3.34, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 10-isocyanatoundecanoic acid;hydrochloride is sourced from PubChem (CID 88827021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).