methyl 2-isocyanooctanoate

C10H17NO2 — CID 2759462

IUPACmethyl 2-isocyanooctanoate
SMILES[C-]#[N+]C(CCCCCC)C(=O)OC
InChIInChI=1S/C10H17NO2/c1-4-5-6-7-8-9(11-2)10(12)13-3/h9H,4-8H2,1,3H3
InChIKeyRJIXWGJZEMHORO-UHFFFAOYSA-N
MW183.25 g/mol
LogP2.42
Rot. Bonds6

About methyl 2-isocyanooctanoate

methyl 2-isocyanooctanoate (PubChem CID 2759462) has the molecular formula C10H17NO2 and a molecular weight of 183.25 g/mol. Its IUPAC name is methyl 2-isocyanooctanoate.

Molecular Properties

Compound Namemethyl 2-isocyanooctanoate
PubChem CID2759462
Molecular FormulaC10H17NO2
Molecular Weight183.25 g/mol
Exact Mass183.13
IUPAC Namemethyl 2-isocyanooctanoate
SMILES[C-]#[N+]C(CCCCCC)C(=O)OC
InChIInChI=1S/C10H17NO2/c1-4-5-6-7-8-9(11-2)10(12)13-3/h9H,4-8H2,1,3H3
InChIKeyRJIXWGJZEMHORO-UHFFFAOYSA-N
XLogP2.42
TPSA30.66 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.25
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-isocyanooctanoate?
The IUPAC name of methyl 2-isocyanooctanoate (CID 2759462) is methyl 2-isocyanooctanoate.
What is the SMILES notation for methyl 2-isocyanooctanoate?
The canonical SMILES for methyl 2-isocyanooctanoate is [C-]#[N+]C(CCCCCC)C(=O)OC.
What is the InChIKey of methyl 2-isocyanooctanoate?
The InChIKey is RJIXWGJZEMHORO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17NO2/c1-4-5-6-7-8-9(11-2)10(12)13-3/h9H,4-8H2,1,3H3.
What are the key properties of methyl 2-isocyanooctanoate?
methyl 2-isocyanooctanoate has a molecular weight of 183.25 g/mol, XLogP of 2.42, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-isocyanooctanoate is sourced from PubChem (CID 2759462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).