N-dodecan-3-yloxypropanimidoyl cyanide

C16H30N2O — CID 150519498

IUPACN-dodecan-3-yloxypropanimidoyl cyanide
SMILESCCCCCCCCCC(CC)ON=C(C#N)CC
InChIInChI=1S/C16H30N2O/c1-4-7-8-9-10-11-12-13-16(6-3)19-18-15(5-2)14-17/h16H,4-13H2,1-3H3
InChIKeyIBNDSTPTYODZGK-UHFFFAOYSA-N
MW266.43 g/mol
LogP5.21
Rot. Bonds12

About N-dodecan-3-yloxypropanimidoyl cyanide

N-dodecan-3-yloxypropanimidoyl cyanide (PubChem CID 150519498) has the molecular formula C16H30N2O and a molecular weight of 266.43 g/mol. Its IUPAC name is N-dodecan-3-yloxypropanimidoyl cyanide.

Molecular Properties

Compound NameN-dodecan-3-yloxypropanimidoyl cyanide
PubChem CID150519498
Molecular FormulaC16H30N2O
Molecular Weight266.43 g/mol
Exact Mass266.24
IUPAC NameN-dodecan-3-yloxypropanimidoyl cyanide
SMILESCCCCCCCCCC(CC)ON=C(C#N)CC
InChIInChI=1S/C16H30N2O/c1-4-7-8-9-10-11-12-13-16(6-3)19-18-15(5-2)14-17/h16H,4-13H2,1-3H3
InChIKeyIBNDSTPTYODZGK-UHFFFAOYSA-N
XLogP5.21
TPSA45.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500266.43
LogP ≤ 55.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-dodecan-3-yloxypropanimidoyl cyanide?
The IUPAC name of N-dodecan-3-yloxypropanimidoyl cyanide (CID 150519498) is N-dodecan-3-yloxypropanimidoyl cyanide.
What is the SMILES notation for N-dodecan-3-yloxypropanimidoyl cyanide?
The canonical SMILES for N-dodecan-3-yloxypropanimidoyl cyanide is CCCCCCCCCC(CC)ON=C(C#N)CC.
What is the InChIKey of N-dodecan-3-yloxypropanimidoyl cyanide?
The InChIKey is IBNDSTPTYODZGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30N2O/c1-4-7-8-9-10-11-12-13-16(6-3)19-18-15(5-2)14-17/h16H,4-13H2,1-3H3.
What are the key properties of N-dodecan-3-yloxypropanimidoyl cyanide?
N-dodecan-3-yloxypropanimidoyl cyanide has a molecular weight of 266.43 g/mol, XLogP of 5.21, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-dodecan-3-yloxypropanimidoyl cyanide is sourced from PubChem (CID 150519498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).