decylbenzene;isocyanic acid

C17H27NO — CID 172798735

IUPACdecylbenzene;isocyanic acid
SMILESCCCCCCCCCCc1ccccc1.N=C=O
InChIInChI=1S/C16H26.CHNO/c1-2-3-4-5-6-7-8-10-13-16-14-11-9-12-15-16;2-1-3/h9,11-12,14-15H,2-8,10,13H2,1H3;2H
InChIKeyQOFAJDSZJWYDAA-UHFFFAOYSA-N
MW261.41 g/mol
LogP5.27
Rot. Bonds9

About decylbenzene;isocyanic acid

decylbenzene;isocyanic acid (PubChem CID 172798735) has the molecular formula C17H27NO and a molecular weight of 261.41 g/mol. Its IUPAC name is decylbenzene;isocyanic acid.

Molecular Properties

Compound Namedecylbenzene;isocyanic acid
PubChem CID172798735
Molecular FormulaC17H27NO
Molecular Weight261.41 g/mol
Exact Mass261.21
IUPAC Namedecylbenzene;isocyanic acid
SMILESCCCCCCCCCCc1ccccc1.N=C=O
InChIInChI=1S/C16H26.CHNO/c1-2-3-4-5-6-7-8-10-13-16-14-11-9-12-15-16;2-1-3/h9,11-12,14-15H,2-8,10,13H2,1H3;2H
InChIKeyQOFAJDSZJWYDAA-UHFFFAOYSA-N
XLogP5.27
TPSA40.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500261.41
LogP ≤ 55.27
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

octylbenzene
CID 16607
octacosylbenzene
CID 14228596
pentadecane;pentadecylbenzene
CID 174970881
octaoctacontylbenzene
CID 165359374
pentanonacontylbenzene
CID 165359347
hexylbenzene;hydrogen peroxide
CID 90001206
CID 67791041
CID 67791041
dodecylbenzene;sulfane
CID 20560423
azane;tetradecylbenzene
CID 70503489
magnesium;ethane;heptylbenzene;bromide
CID 175337230
sodium;hydride;pentadecylbenzene
CID 173461904
potassium;hydride;octadecylbenzene
CID 173344678

Frequently Asked Questions

What is the IUPAC name of decylbenzene;isocyanic acid?
The IUPAC name of decylbenzene;isocyanic acid (CID 172798735) is decylbenzene;isocyanic acid.
What is the SMILES notation for decylbenzene;isocyanic acid?
The canonical SMILES for decylbenzene;isocyanic acid is CCCCCCCCCCc1ccccc1.N=C=O.
What is the InChIKey of decylbenzene;isocyanic acid?
The InChIKey is QOFAJDSZJWYDAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26.CHNO/c1-2-3-4-5-6-7-8-10-13-16-14-11-9-12-15-16;2-1-3/h9,11-12,14-15H,2-8,10,13H2,1H3;2H.
What are the key properties of decylbenzene;isocyanic acid?
decylbenzene;isocyanic acid has a molecular weight of 261.41 g/mol, XLogP of 5.27, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for decylbenzene;isocyanic acid is sourced from PubChem (CID 172798735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).