4-ethyl-4-methyloctane;isocyanic acid

C13H26N2O2 — CID 87136372

IUPAC4-ethyl-4-methyloctane;isocyanic acid
SMILESCCCCC(C)(CC)CCC.N=C=O.N=C=O
InChIInChI=1S/C11H24.2CHNO/c1-5-8-10-11(4,7-3)9-6-2;2*2-1-3/h5-10H2,1-4H3;2*2H
InChIKeyIEMGZLOUBPMQGK-UHFFFAOYSA-N
MW242.36 g/mol
LogP4.19
Rot. Bonds6

About 4-ethyl-4-methyloctane;isocyanic acid

4-ethyl-4-methyloctane;isocyanic acid (PubChem CID 87136372) has the molecular formula C13H26N2O2 and a molecular weight of 242.36 g/mol. Its IUPAC name is 4-ethyl-4-methyloctane;isocyanic acid.

Molecular Properties

Compound Name4-ethyl-4-methyloctane;isocyanic acid
PubChem CID87136372
Molecular FormulaC13H26N2O2
Molecular Weight242.36 g/mol
Exact Mass242.20
IUPAC Name4-ethyl-4-methyloctane;isocyanic acid
SMILESCCCCC(C)(CC)CCC.N=C=O.N=C=O
InChIInChI=1S/C11H24.2CHNO/c1-5-8-10-11(4,7-3)9-6-2;2*2-1-3/h5-10H2,1-4H3;2*2H
InChIKeyIEMGZLOUBPMQGK-UHFFFAOYSA-N
XLogP4.19
TPSA81.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.36
LogP ≤ 54.19
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'}

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Frequently Asked Questions

What is the IUPAC name of 4-ethyl-4-methyloctane;isocyanic acid?
The IUPAC name of 4-ethyl-4-methyloctane;isocyanic acid (CID 87136372) is 4-ethyl-4-methyloctane;isocyanic acid.
What is the SMILES notation for 4-ethyl-4-methyloctane;isocyanic acid?
The canonical SMILES for 4-ethyl-4-methyloctane;isocyanic acid is CCCCC(C)(CC)CCC.N=C=O.N=C=O.
What is the InChIKey of 4-ethyl-4-methyloctane;isocyanic acid?
The InChIKey is IEMGZLOUBPMQGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H24.2CHNO/c1-5-8-10-11(4,7-3)9-6-2;2*2-1-3/h5-10H2,1-4H3;2*2H.
What are the key properties of 4-ethyl-4-methyloctane;isocyanic acid?
4-ethyl-4-methyloctane;isocyanic acid has a molecular weight of 242.36 g/mol, XLogP of 4.19, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-4-methyloctane;isocyanic acid is sourced from PubChem (CID 87136372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).