4-isocyano-2,4,6-trimethylheptane

C11H21N — CID 58269947

IUPAC4-isocyano-2,4,6-trimethylheptane
SMILES[C-]#[N+]C(C)(CC(C)C)CC(C)C
InChIInChI=1S/C11H21N/c1-9(2)7-11(5,12-6)8-10(3)4/h9-10H,7-8H2,1-5H3
InChIKeyNTIZIAYMEIXYFI-UHFFFAOYSA-N
MW167.30 g/mol
LogP3.76
Rot. Bonds4

About 4-isocyano-2,4,6-trimethylheptane

4-isocyano-2,4,6-trimethylheptane (PubChem CID 58269947) has the molecular formula C11H21N and a molecular weight of 167.30 g/mol. Its IUPAC name is 4-isocyano-2,4,6-trimethylheptane.

Molecular Properties

Compound Name4-isocyano-2,4,6-trimethylheptane
PubChem CID58269947
Molecular FormulaC11H21N
Molecular Weight167.30 g/mol
Exact Mass167.17
IUPAC Name4-isocyano-2,4,6-trimethylheptane
SMILES[C-]#[N+]C(C)(CC(C)C)CC(C)C
InChIInChI=1S/C11H21N/c1-9(2)7-11(5,12-6)8-10(3)4/h9-10H,7-8H2,1-5H3
InChIKeyNTIZIAYMEIXYFI-UHFFFAOYSA-N
XLogP3.76
TPSA4.36 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.30
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-isocyano-2,4,6-trimethylheptane?
The IUPAC name of 4-isocyano-2,4,6-trimethylheptane (CID 58269947) is 4-isocyano-2,4,6-trimethylheptane.
What is the SMILES notation for 4-isocyano-2,4,6-trimethylheptane?
The canonical SMILES for 4-isocyano-2,4,6-trimethylheptane is [C-]#[N+]C(C)(CC(C)C)CC(C)C.
What is the InChIKey of 4-isocyano-2,4,6-trimethylheptane?
The InChIKey is NTIZIAYMEIXYFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21N/c1-9(2)7-11(5,12-6)8-10(3)4/h9-10H,7-8H2,1-5H3.
What are the key properties of 4-isocyano-2,4,6-trimethylheptane?
4-isocyano-2,4,6-trimethylheptane has a molecular weight of 167.30 g/mol, XLogP of 3.76, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4-isocyano-2,4,6-trimethylheptane is sourced from PubChem (CID 58269947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).