[(2E,6E)-6-methylnona-2,6,8-trienyl] N-methylphosphanylcarbamate

C12H20NO2P — CID 145020306

IUPAC[(2E,6E)-6-methylnona-2,6,8-trienyl] N-methylphosphanylcarbamate
SMILESC=C/C=C(\C)CC/C=C/COC(=O)NPC
InChIInChI=1S/C12H20NO2P/c1-4-8-11(2)9-6-5-7-10-15-12(14)13-16-3/h4-5,7-8,16H,1,6,9-10H2,2-3H3,(H,13,14)/b7-5+,11-8+
InChIKeyAENSDNWXARCODF-PAQHSLSSSA-N
MW241.27 g/mol
LogP3.40
Rot. Bonds7

About [(2E,6E)-6-methylnona-2,6,8-trienyl] N-methylphosphanylcarbamate

[(2E,6E)-6-methylnona-2,6,8-trienyl] N-methylphosphanylcarbamate (PubChem CID 145020306) has the molecular formula C12H20NO2P and a molecular weight of 241.27 g/mol. Its IUPAC name is [(2E,6E)-6-methylnona-2,6,8-trienyl] N-methylphosphanylcarbamate.

Molecular Properties

Compound Name[(2E,6E)-6-methylnona-2,6,8-trienyl] N-methylphosphanylcarbamate
PubChem CID145020306
Molecular FormulaC12H20NO2P
Molecular Weight241.27 g/mol
Exact Mass241.12
IUPAC Name[(2E,6E)-6-methylnona-2,6,8-trienyl] N-methylphosphanylcarbamate
SMILESC=C/C=C(\C)CC/C=C/COC(=O)NPC
InChIInChI=1S/C12H20NO2P/c1-4-8-11(2)9-6-5-7-10-15-12(14)13-16-3/h4-5,7-8,16H,1,6,9-10H2,2-3H3,(H,13,14)/b7-5+,11-8+
InChIKeyAENSDNWXARCODF-PAQHSLSSSA-N
XLogP3.40
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.27
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2E,6E)-6-methylnona-2,6,8-trienyl] N-methylphosphanylcarbamate?
The IUPAC name of [(2E,6E)-6-methylnona-2,6,8-trienyl] N-methylphosphanylcarbamate (CID 145020306) is [(2E,6E)-6-methylnona-2,6,8-trienyl] N-methylphosphanylcarbamate.
What is the SMILES notation for [(2E,6E)-6-methylnona-2,6,8-trienyl] N-methylphosphanylcarbamate?
The canonical SMILES for [(2E,6E)-6-methylnona-2,6,8-trienyl] N-methylphosphanylcarbamate is C=C/C=C(\C)CC/C=C/COC(=O)NPC.
What is the InChIKey of [(2E,6E)-6-methylnona-2,6,8-trienyl] N-methylphosphanylcarbamate?
The InChIKey is AENSDNWXARCODF-PAQHSLSSSA-N. The full InChI is InChI=1S/C12H20NO2P/c1-4-8-11(2)9-6-5-7-10-15-12(14)13-16-3/h4-5,7-8,16H,1,6,9-10H2,2-3H3,(H,13,14)/b7-5+,11-8+.
What are the key properties of [(2E,6E)-6-methylnona-2,6,8-trienyl] N-methylphosphanylcarbamate?
[(2E,6E)-6-methylnona-2,6,8-trienyl] N-methylphosphanylcarbamate has a molecular weight of 241.27 g/mol, XLogP of 3.40, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(2E,6E)-6-methylnona-2,6,8-trienyl] N-methylphosphanylcarbamate is sourced from PubChem (CID 145020306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).