cyclohexane;isocyanic acid;nonadecane

C27H54N2O2 — CID 173074334

IUPACcyclohexane;isocyanic acid;nonadecane
SMILESC1CCCCC1.CCCCCCCCCCCCCCCCCCC.N=C=O.N=C=O
InChIInChI=1S/C19H40.C6H12.2CHNO/c1-3-5-7-9-11-13-15-17-19-18-16-14-12-10-8-6-4-2;1-2-4-6-5-3-1;2*2-1-3/h3-19H2,1-2H3;1-6H2;2*2H
InChIKeyRWDCTDGCHUMYFG-UHFFFAOYSA-N
MW438.74 g/mol
LogP9.80
Rot. Bonds16

About cyclohexane;isocyanic acid;nonadecane

cyclohexane;isocyanic acid;nonadecane (PubChem CID 173074334) has the molecular formula C27H54N2O2 and a molecular weight of 438.74 g/mol. Its IUPAC name is cyclohexane;isocyanic acid;nonadecane.

Molecular Properties

Compound Namecyclohexane;isocyanic acid;nonadecane
PubChem CID173074334
Molecular FormulaC27H54N2O2
Molecular Weight438.74 g/mol
Exact Mass438.42
IUPAC Namecyclohexane;isocyanic acid;nonadecane
SMILESC1CCCCC1.CCCCCCCCCCCCCCCCCCC.N=C=O.N=C=O
InChIInChI=1S/C19H40.C6H12.2CHNO/c1-3-5-7-9-11-13-15-17-19-18-16-14-12-10-8-6-4-2;1-2-4-6-5-3-1;2*2-1-3/h3-19H2,1-2H3;1-6H2;2*2H
InChIKeyRWDCTDGCHUMYFG-UHFFFAOYSA-N
XLogP9.80
TPSA81.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.74
LogP ≤ 59.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

hexadecane;isocyanic acid
CID 159966047
icosane;isocyanic acid
CID 87494642
heptane;isocyanic acid
CID 87075966
cyclohexane;isocyanic acid;propane
CID 173088956
cyclopropane;octadecane
CID 174865519
cyclopropane;icosane
CID 162221728
1-cyclohexyldecylcyclohexane;isocyanic acid
CID 172810256
cyclobutane;ethane;hexane
CID 143857678
alumane;cyclohexane;hexane
CID 175455201
butane;cyclooctane;molecular iodine;nonane
CID 162136863
cyclohexane;phosphoric acid;bis(tetradecane)
CID 175142531
cyclobutane;ethane;hexane;propane
CID 142383161

Frequently Asked Questions

What is the IUPAC name of cyclohexane;isocyanic acid;nonadecane?
The IUPAC name of cyclohexane;isocyanic acid;nonadecane (CID 173074334) is cyclohexane;isocyanic acid;nonadecane.
What is the SMILES notation for cyclohexane;isocyanic acid;nonadecane?
The canonical SMILES for cyclohexane;isocyanic acid;nonadecane is C1CCCCC1.CCCCCCCCCCCCCCCCCCC.N=C=O.N=C=O.
What is the InChIKey of cyclohexane;isocyanic acid;nonadecane?
The InChIKey is RWDCTDGCHUMYFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H40.C6H12.2CHNO/c1-3-5-7-9-11-13-15-17-19-18-16-14-12-10-8-6-4-2;1-2-4-6-5-3-1;2*2-1-3/h3-19H2,1-2H3;1-6H2;2*2H.
What are the key properties of cyclohexane;isocyanic acid;nonadecane?
cyclohexane;isocyanic acid;nonadecane has a molecular weight of 438.74 g/mol, XLogP of 9.80, 16 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexane;isocyanic acid;nonadecane is sourced from PubChem (CID 173074334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).