diethyl 2-methylidenehex-4-ynyl phosphate

C11H19O4P — CID 12025371

IUPACdiethyl 2-methylidenehex-4-ynyl phosphate
SMILESC=C(CC#CC)COP(=O)(OCC)OCC
InChIInChI=1S/C11H19O4P/c1-5-8-9-11(4)10-15-16(12,13-6-2)14-7-3/h4,6-7,9-10H2,1-3H3
InChIKeyIVWZGQVUERQESF-UHFFFAOYSA-N
MW246.24 g/mol
LogP3.15
Rot. Bonds8

About diethyl 2-methylidenehex-4-ynyl phosphate

diethyl 2-methylidenehex-4-ynyl phosphate (PubChem CID 12025371) has the molecular formula C11H19O4P and a molecular weight of 246.24 g/mol. Its IUPAC name is diethyl 2-methylidenehex-4-ynyl phosphate.

Molecular Properties

Compound Namediethyl 2-methylidenehex-4-ynyl phosphate
PubChem CID12025371
Molecular FormulaC11H19O4P
Molecular Weight246.24 g/mol
Exact Mass246.10
IUPAC Namediethyl 2-methylidenehex-4-ynyl phosphate
SMILESC=C(CC#CC)COP(=O)(OCC)OCC
InChIInChI=1S/C11H19O4P/c1-5-8-9-11(4)10-15-16(12,13-6-2)14-7-3/h4,6-7,9-10H2,1-3H3
InChIKeyIVWZGQVUERQESF-UHFFFAOYSA-N
XLogP3.15
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.24
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

diethyl 1-(2-methylprop-2-enoxy)ethenyl phosphate
CID 134893930
[2-(dimethylamino)-2-oxoethyl] diethyl phosphate
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triethyl phosphate;bis(trimethylsilane)
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CID 139152951
sulfur trioxide;triethyl phosphate
CID 86745268
carbonic acid;prop-1-ene;triethyl phosphate
CID 174925075
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CID 174993171
2,3-bis(diethoxyphosphoryl)buta-1,3-diene
CID 23364349
diethyl hydrogen phosphate;sulfane
CID 88774651
bis(prop-2-enyl) carbonate;triethyl phosphate
CID 174813432
CID 54611578
CID 54611578

Frequently Asked Questions

What is the IUPAC name of diethyl 2-methylidenehex-4-ynyl phosphate?
The IUPAC name of diethyl 2-methylidenehex-4-ynyl phosphate (CID 12025371) is diethyl 2-methylidenehex-4-ynyl phosphate.
What is the SMILES notation for diethyl 2-methylidenehex-4-ynyl phosphate?
The canonical SMILES for diethyl 2-methylidenehex-4-ynyl phosphate is C=C(CC#CC)COP(=O)(OCC)OCC.
What is the InChIKey of diethyl 2-methylidenehex-4-ynyl phosphate?
The InChIKey is IVWZGQVUERQESF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19O4P/c1-5-8-9-11(4)10-15-16(12,13-6-2)14-7-3/h4,6-7,9-10H2,1-3H3.
What are the key properties of diethyl 2-methylidenehex-4-ynyl phosphate?
diethyl 2-methylidenehex-4-ynyl phosphate has a molecular weight of 246.24 g/mol, XLogP of 3.15, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-methylidenehex-4-ynyl phosphate is sourced from PubChem (CID 12025371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).