hexadecane;isocyanic acid

C17H35NO — CID 159966047

IUPAChexadecane;isocyanic acid
SMILESCCCCCCCCCCCCCCCC.N=C=O
InChIInChI=1S/C16H34.CHNO/c1-3-5-7-9-11-13-15-16-14-12-10-8-6-4-2;2-1-3/h3-16H2,1-2H3;2H
InChIKeyODYFLYHWPYQZMM-UHFFFAOYSA-N
MW269.47 g/mol
LogP6.39
Rot. Bonds13

About hexadecane;isocyanic acid

hexadecane;isocyanic acid (PubChem CID 159966047) has the molecular formula C17H35NO and a molecular weight of 269.47 g/mol. Its IUPAC name is hexadecane;isocyanic acid.

Molecular Properties

Compound Namehexadecane;isocyanic acid
PubChem CID159966047
Molecular FormulaC17H35NO
Molecular Weight269.47 g/mol
Exact Mass269.27
IUPAC Namehexadecane;isocyanic acid
SMILESCCCCCCCCCCCCCCCC.N=C=O
InChIInChI=1S/C16H34.CHNO/c1-3-5-7-9-11-13-15-16-14-12-10-8-6-4-2;2-1-3/h3-16H2,1-2H3;2H
InChIKeyODYFLYHWPYQZMM-UHFFFAOYSA-N
XLogP6.39
TPSA40.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500269.47
LogP ≤ 56.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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

icosane;isocyanic acid
CID 87494642
heptane;isocyanic acid
CID 87075966
cyclohexane;isocyanic acid;nonadecane
CID 173074334
octane;oxotin;hydrochloride
CID 173066555
butane;ethane;isocyanic acid
CID 175178457
hept-1-ene;isocyanic acid
CID 172719159
1-isocyanatopentane;isocyanic acid
CID 88728305
triacontane
CID 12535
dictane
CID 19848341
dohexacontane
CID 522644
hexacosane;octacosane
CID 158944700
bis(decane);hexane
CID 158666782

Frequently Asked Questions

What is the IUPAC name of hexadecane;isocyanic acid?
The IUPAC name of hexadecane;isocyanic acid (CID 159966047) is hexadecane;isocyanic acid.
What is the SMILES notation for hexadecane;isocyanic acid?
The canonical SMILES for hexadecane;isocyanic acid is CCCCCCCCCCCCCCCC.N=C=O.
What is the InChIKey of hexadecane;isocyanic acid?
The InChIKey is ODYFLYHWPYQZMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H34.CHNO/c1-3-5-7-9-11-13-15-16-14-12-10-8-6-4-2;2-1-3/h3-16H2,1-2H3;2H.
What are the key properties of hexadecane;isocyanic acid?
hexadecane;isocyanic acid has a molecular weight of 269.47 g/mol, XLogP of 6.39, 13 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for hexadecane;isocyanic acid is sourced from PubChem (CID 159966047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).