cyclodecylidenecyclodecane;isocyanic acid

C22H38N2O2 — CID 175172573

IUPACcyclodecylidenecyclodecane;isocyanic acid
SMILESC1CCCCC(=C2CCCCCCCCC2)CCCC1.N=C=O.N=C=O
InChIInChI=1S/C20H36.2CHNO/c1-3-7-11-15-19(16-12-8-4-1)20-17-13-9-5-2-6-10-14-18-20;2*2-1-3/h1-18H2;2*2H
InChIKeyZJUAKQUCMQPVKR-UHFFFAOYSA-N
MW362.56 g/mol
LogP7.13
Rot. Bonds

About cyclodecylidenecyclodecane;isocyanic acid

cyclodecylidenecyclodecane;isocyanic acid (PubChem CID 175172573) has the molecular formula C22H38N2O2 and a molecular weight of 362.56 g/mol. Its IUPAC name is cyclodecylidenecyclodecane;isocyanic acid.

Molecular Properties

Compound Namecyclodecylidenecyclodecane;isocyanic acid
PubChem CID175172573
Molecular FormulaC22H38N2O2
Molecular Weight362.56 g/mol
Exact Mass362.29
IUPAC Namecyclodecylidenecyclodecane;isocyanic acid
SMILESC1CCCCC(=C2CCCCCCCCC2)CCCC1.N=C=O.N=C=O
InChIInChI=1S/C20H36.2CHNO/c1-3-7-11-15-19(16-12-8-4-1)20-17-13-9-5-2-6-10-14-18-20;2*2-1-3/h1-18H2;2*2H
InChIKeyZJUAKQUCMQPVKR-UHFFFAOYSA-N
XLogP7.13
TPSA81.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.56
LogP ≤ 57.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

tetrakis(cycloheptane);isocyanic acid
CID 175153794
(1Z)-bicyclo[10.8.0]icos-1(12)-ene
CID 5377998
cyclopropane;isocyanic acid
CID 88635967
isocyanic acid;methylidenecyclohexane
CID 87122854
isocyanic acid;methylidenecyclohexane
CID 87122855
cyclohexane;isocyanic acid;methane
CID 172752556
cyclohexane;isocyanic acid;propane
CID 173088956
1,2,3,4,6,7,8,9,10,11,12,13-dodecahydrocyclopenta[12]annulen-5-one
CID 20565982
isocyanic acid;sulfane
CID 161242825
isocyanic acid;hydrate
CID 19755102
isocyanic acid;trihydrochloride
CID 172863898
isocyanic acid;lanthanum
CID 160896504

Frequently Asked Questions

What is the IUPAC name of cyclodecylidenecyclodecane;isocyanic acid?
The IUPAC name of cyclodecylidenecyclodecane;isocyanic acid (CID 175172573) is cyclodecylidenecyclodecane;isocyanic acid.
What is the SMILES notation for cyclodecylidenecyclodecane;isocyanic acid?
The canonical SMILES for cyclodecylidenecyclodecane;isocyanic acid is C1CCCCC(=C2CCCCCCCCC2)CCCC1.N=C=O.N=C=O.
What is the InChIKey of cyclodecylidenecyclodecane;isocyanic acid?
The InChIKey is ZJUAKQUCMQPVKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H36.2CHNO/c1-3-7-11-15-19(16-12-8-4-1)20-17-13-9-5-2-6-10-14-18-20;2*2-1-3/h1-18H2;2*2H.
What are the key properties of cyclodecylidenecyclodecane;isocyanic acid?
cyclodecylidenecyclodecane;isocyanic acid has a molecular weight of 362.56 g/mol, XLogP of 7.13, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cyclodecylidenecyclodecane;isocyanic acid is sourced from PubChem (CID 175172573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).