2-isocyanato-2-methylpropane;octane

C13H27NO — CID 19005108

IUPAC2-isocyanato-2-methylpropane;octane
SMILESCC(C)(C)N=C=O.CCCCCCCC
InChIInChI=1S/C8H18.C5H9NO/c1-3-5-7-8-6-4-2;1-5(2,3)6-4-7/h3-8H2,1-2H3;1-3H3
InChIKeyMUSCXBDSJMRERA-UHFFFAOYSA-N
MW213.36 g/mol
LogP4.49
Rot. Bonds5

About 2-isocyanato-2-methylpropane;octane

2-isocyanato-2-methylpropane;octane (PubChem CID 19005108) has the molecular formula C13H27NO and a molecular weight of 213.36 g/mol. Its IUPAC name is 2-isocyanato-2-methylpropane;octane.

Molecular Properties

Compound Name2-isocyanato-2-methylpropane;octane
PubChem CID19005108
Molecular FormulaC13H27NO
Molecular Weight213.36 g/mol
Exact Mass213.21
IUPAC Name2-isocyanato-2-methylpropane;octane
SMILESCC(C)(C)N=C=O.CCCCCCCC
InChIInChI=1S/C8H18.C5H9NO/c1-3-5-7-8-6-4-2;1-5(2,3)6-4-7/h3-8H2,1-2H3;1-3H3
InChIKeyMUSCXBDSJMRERA-UHFFFAOYSA-N
XLogP4.49
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.36
LogP ≤ 54.49
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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Related Compounds

6,6-diisocyanatopentadecane
CID 141432192
6,6-diisocyanatoundecane
CID 161043518
2,2-dimethylpropane;heptane
CID 144531055
1-isocyanatodotriacontane
CID 87857577
hexadecane;isocyanic acid
CID 159966047
icosane;isocyanic acid
CID 87494642
heptane;isocyanic acid
CID 87075966
1-isocyanatohexadec-1-ene
CID 54347756
(E)-1-isocyanatooct-1-ene
CID 12573464
octane;oxotin;hydrochloride
CID 173066555
5-butyl-1,5-diisocyanatononane
CID 87324424
1,1,1,7-tetraisocyanatododecane
CID 150641098

Frequently Asked Questions

What is the IUPAC name of 2-isocyanato-2-methylpropane;octane?
The IUPAC name of 2-isocyanato-2-methylpropane;octane (CID 19005108) is 2-isocyanato-2-methylpropane;octane.
What is the SMILES notation for 2-isocyanato-2-methylpropane;octane?
The canonical SMILES for 2-isocyanato-2-methylpropane;octane is CC(C)(C)N=C=O.CCCCCCCC.
What is the InChIKey of 2-isocyanato-2-methylpropane;octane?
The InChIKey is MUSCXBDSJMRERA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H18.C5H9NO/c1-3-5-7-8-6-4-2;1-5(2,3)6-4-7/h3-8H2,1-2H3;1-3H3.
What are the key properties of 2-isocyanato-2-methylpropane;octane?
2-isocyanato-2-methylpropane;octane has a molecular weight of 213.36 g/mol, XLogP of 4.49, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-isocyanato-2-methylpropane;octane is sourced from PubChem (CID 19005108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).