1-diazo-1-dimethoxyphosphoryldec-5-yne-2,4-dione

C12H17N2O5P — CID 164687172

IUPAC1-diazo-1-dimethoxyphosphoryldec-5-yne-2,4-dione
SMILESCCCCC#CC(=O)CC(=O)C(=[N+]=[N-])P(=O)(OC)OC
InChIInChI=1S/C12H17N2O5P/c1-4-5-6-7-8-10(15)9-11(16)12(14-13)20(17,18-2)19-3/h4-6,9H2,1-3H3
InChIKeyIJACGRFEQUXEGK-UHFFFAOYSA-N
MW300.25 g/mol
LogP1.82
Rot. Bonds8

About 1-diazo-1-dimethoxyphosphoryldec-5-yne-2,4-dione

1-diazo-1-dimethoxyphosphoryldec-5-yne-2,4-dione (PubChem CID 164687172) has the molecular formula C12H17N2O5P and a molecular weight of 300.25 g/mol. Its IUPAC name is 1-diazo-1-dimethoxyphosphoryldec-5-yne-2,4-dione.

Molecular Properties

Compound Name1-diazo-1-dimethoxyphosphoryldec-5-yne-2,4-dione
PubChem CID164687172
Molecular FormulaC12H17N2O5P
Molecular Weight300.25 g/mol
Exact Mass300.09
IUPAC Name1-diazo-1-dimethoxyphosphoryldec-5-yne-2,4-dione
SMILESCCCCC#CC(=O)CC(=O)C(=[N+]=[N-])P(=O)(OC)OC
InChIInChI=1S/C12H17N2O5P/c1-4-5-6-7-8-10(15)9-11(16)12(14-13)20(17,18-2)19-3/h4-6,9H2,1-3H3
InChIKeyIJACGRFEQUXEGK-UHFFFAOYSA-N
XLogP1.82
TPSA106.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.25
LogP ≤ 51.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

6-cyclopropyl-1-diazo-1-dimethoxyphosphorylhex-5-yne-2,4-dione
CID 164665217
non-4-yn-3-one
CID 10887980
undec-6-yn-5-one
CID 11240698
methyl 8-oxooctadec-9-ynoate
CID 71332554
pentadec-8-yn-7-one
CID 10846701
tetradec-7-yn-6-one
CID 12537067
ethyl 6-oxododec-7-ynoate
CID 12023271
1-hydroxy-2,2-dimethyldec-5-yn-4-one
CID 102020461
dimethyl nona-2,7-diynedioate
CID 11858703
2,2-dimethylnon-4-yn-3-one
CID 10773384
carbon monoxide;1-methoxyhept-2-ynylidenetungsten
CID 10906434
methyl 2-oxononadec-10-ynoate
CID 10639602

Frequently Asked Questions

What is the IUPAC name of 1-diazo-1-dimethoxyphosphoryldec-5-yne-2,4-dione?
The IUPAC name of 1-diazo-1-dimethoxyphosphoryldec-5-yne-2,4-dione (CID 164687172) is 1-diazo-1-dimethoxyphosphoryldec-5-yne-2,4-dione.
What is the SMILES notation for 1-diazo-1-dimethoxyphosphoryldec-5-yne-2,4-dione?
The canonical SMILES for 1-diazo-1-dimethoxyphosphoryldec-5-yne-2,4-dione is CCCCC#CC(=O)CC(=O)C(=[N+]=[N-])P(=O)(OC)OC.
What is the InChIKey of 1-diazo-1-dimethoxyphosphoryldec-5-yne-2,4-dione?
The InChIKey is IJACGRFEQUXEGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N2O5P/c1-4-5-6-7-8-10(15)9-11(16)12(14-13)20(17,18-2)19-3/h4-6,9H2,1-3H3.
What are the key properties of 1-diazo-1-dimethoxyphosphoryldec-5-yne-2,4-dione?
1-diazo-1-dimethoxyphosphoryldec-5-yne-2,4-dione has a molecular weight of 300.25 g/mol, XLogP of 1.82, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-diazo-1-dimethoxyphosphoryldec-5-yne-2,4-dione is sourced from PubChem (CID 164687172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).