2-isocyanato-2-methyldodecane

C14H27NO — CID 10421221

IUPAC2-isocyanato-2-methyldodecane
SMILESCCCCCCCCCCC(C)(C)N=C=O
InChIInChI=1S/C14H27NO/c1-4-5-6-7-8-9-10-11-12-14(2,3)15-13-16/h4-12H2,1-3H3
InChIKeyMWCNVCMESWTAPO-UHFFFAOYSA-N
MW225.38 g/mol
LogP4.63
Rot. Bonds10

About 2-isocyanato-2-methyldodecane

2-isocyanato-2-methyldodecane (PubChem CID 10421221) has the molecular formula C14H27NO and a molecular weight of 225.38 g/mol. Its IUPAC name is 2-isocyanato-2-methyldodecane.

Molecular Properties

Compound Name2-isocyanato-2-methyldodecane
PubChem CID10421221
Molecular FormulaC14H27NO
Molecular Weight225.38 g/mol
Exact Mass225.21
IUPAC Name2-isocyanato-2-methyldodecane
SMILESCCCCCCCCCCC(C)(C)N=C=O
InChIInChI=1S/C14H27NO/c1-4-5-6-7-8-9-10-11-12-14(2,3)15-13-16/h4-12H2,1-3H3
InChIKeyMWCNVCMESWTAPO-UHFFFAOYSA-N
XLogP4.63
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.38
LogP ≤ 54.63
H-Bond Donors ≤ 50
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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Frequently Asked Questions

What is the IUPAC name of 2-isocyanato-2-methyldodecane?
The IUPAC name of 2-isocyanato-2-methyldodecane (CID 10421221) is 2-isocyanato-2-methyldodecane.
What is the SMILES notation for 2-isocyanato-2-methyldodecane?
The canonical SMILES for 2-isocyanato-2-methyldodecane is CCCCCCCCCCC(C)(C)N=C=O.
What is the InChIKey of 2-isocyanato-2-methyldodecane?
The InChIKey is MWCNVCMESWTAPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27NO/c1-4-5-6-7-8-9-10-11-12-14(2,3)15-13-16/h4-12H2,1-3H3.
What are the key properties of 2-isocyanato-2-methyldodecane?
2-isocyanato-2-methyldodecane has a molecular weight of 225.38 g/mol, XLogP of 4.63, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-isocyanato-2-methyldodecane is sourced from PubChem (CID 10421221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).