1-isocyanatooctadecane;phenylmethanol

C26H45NO2 — CID 88770612

IUPAC1-isocyanatooctadecane;phenylmethanol
SMILESCCCCCCCCCCCCCCCCCCN=C=O.OCc1ccccc1
InChIInChI=1S/C19H37NO.C7H8O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20-19-21;8-6-7-4-2-1-3-5-7/h2-18H2,1H3;1-5,8H,6H2
InChIKeyCPPZGDGBIIJBQX-UHFFFAOYSA-N
MW403.65 g/mol
LogP7.76
Rot. Bonds18

About 1-isocyanatooctadecane;phenylmethanol

1-isocyanatooctadecane;phenylmethanol (PubChem CID 88770612) has the molecular formula C26H45NO2 and a molecular weight of 403.65 g/mol. Its IUPAC name is 1-isocyanatooctadecane;phenylmethanol.

Molecular Properties

Compound Name1-isocyanatooctadecane;phenylmethanol
PubChem CID88770612
Molecular FormulaC26H45NO2
Molecular Weight403.65 g/mol
Exact Mass403.35
IUPAC Name1-isocyanatooctadecane;phenylmethanol
SMILESCCCCCCCCCCCCCCCCCCN=C=O.OCc1ccccc1
InChIInChI=1S/C19H37NO.C7H8O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20-19-21;8-6-7-4-2-1-3-5-7/h2-18H2,1H3;1-5,8H,6H2
InChIKeyCPPZGDGBIIJBQX-UHFFFAOYSA-N
XLogP7.76
TPSA49.66 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.65
LogP ≤ 57.76
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

2-isocyanatoethylbenzene;1-isocyanatooctadecane
CID 157275379
1-isocyanatodotriacontane
CID 87857577
aniline;1-isocyanatooctadecane;1-phenylhenicosan-2-one
CID 161340665
isocyanatobenzene;1-isocyanatopentane;1-isocyanatopropane
CID 174923559
2-benzylaniline;1-(2-benzylphenyl)heptadecan-2-one;1-isocyanatotetradecane
CID 158112009
1-isocyanatopentane;isocyanic acid
CID 88728305
10-isocyanato-1-phenyldecan-1-ol
CID 155127886
N-hexyl-2-phenylprop-1-en-1-imine
CID 87132233
10-isocyanatodecoxybenzene
CID 18431201
octadec-9-enoic acid;phenylmethanol
CID 67916229
ethanol;phenylmethanol;zirconium
CID 150575485
CID 164523807
CID 164523807

Frequently Asked Questions

What is the IUPAC name of 1-isocyanatooctadecane;phenylmethanol?
The IUPAC name of 1-isocyanatooctadecane;phenylmethanol (CID 88770612) is 1-isocyanatooctadecane;phenylmethanol.
What is the SMILES notation for 1-isocyanatooctadecane;phenylmethanol?
The canonical SMILES for 1-isocyanatooctadecane;phenylmethanol is CCCCCCCCCCCCCCCCCCN=C=O.OCc1ccccc1.
What is the InChIKey of 1-isocyanatooctadecane;phenylmethanol?
The InChIKey is CPPZGDGBIIJBQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H37NO.C7H8O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20-19-21;8-6-7-4-2-1-3-5-7/h2-18H2,1H3;1-5,8H,6H2.
What are the key properties of 1-isocyanatooctadecane;phenylmethanol?
1-isocyanatooctadecane;phenylmethanol has a molecular weight of 403.65 g/mol, XLogP of 7.76, 18 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-isocyanatooctadecane;phenylmethanol is sourced from PubChem (CID 88770612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).