ethyl (2E)-2-(2-diethoxyphosphorylethylidene)heptanoate

C15H29O5P — CID 12039134

IUPACethyl (2E)-2-(2-diethoxyphosphorylethylidene)heptanoate
SMILESCCCCC/C(=C\CP(=O)(OCC)OCC)C(=O)OCC
InChIInChI=1S/C15H29O5P/c1-5-9-10-11-14(15(16)18-6-2)12-13-21(17,19-7-3)20-8-4/h12H,5-11,13H2,1-4H3/b14-12+
InChIKeyCCMGDALCQWQEBR-WYMLVPIESA-N
MW320.37 g/mol
LogP4.32
Rot. Bonds12

About ethyl (2E)-2-(2-diethoxyphosphorylethylidene)heptanoate

ethyl (2E)-2-(2-diethoxyphosphorylethylidene)heptanoate (PubChem CID 12039134) has the molecular formula C15H29O5P and a molecular weight of 320.37 g/mol. Its IUPAC name is ethyl (2E)-2-(2-diethoxyphosphorylethylidene)heptanoate.

Molecular Properties

Compound Nameethyl (2E)-2-(2-diethoxyphosphorylethylidene)heptanoate
PubChem CID12039134
Molecular FormulaC15H29O5P
Molecular Weight320.37 g/mol
Exact Mass320.18
IUPAC Nameethyl (2E)-2-(2-diethoxyphosphorylethylidene)heptanoate
SMILESCCCCC/C(=C\CP(=O)(OCC)OCC)C(=O)OCC
InChIInChI=1S/C15H29O5P/c1-5-9-10-11-14(15(16)18-6-2)12-13-21(17,19-7-3)20-8-4/h12H,5-11,13H2,1-4H3/b14-12+
InChIKeyCCMGDALCQWQEBR-WYMLVPIESA-N
XLogP4.32
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.37
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (2E)-2-(2-diethoxyphosphorylethylidene)heptanoate?
The IUPAC name of ethyl (2E)-2-(2-diethoxyphosphorylethylidene)heptanoate (CID 12039134) is ethyl (2E)-2-(2-diethoxyphosphorylethylidene)heptanoate.
What is the SMILES notation for ethyl (2E)-2-(2-diethoxyphosphorylethylidene)heptanoate?
The canonical SMILES for ethyl (2E)-2-(2-diethoxyphosphorylethylidene)heptanoate is CCCCC/C(=C\CP(=O)(OCC)OCC)C(=O)OCC.
What is the InChIKey of ethyl (2E)-2-(2-diethoxyphosphorylethylidene)heptanoate?
The InChIKey is CCMGDALCQWQEBR-WYMLVPIESA-N. The full InChI is InChI=1S/C15H29O5P/c1-5-9-10-11-14(15(16)18-6-2)12-13-21(17,19-7-3)20-8-4/h12H,5-11,13H2,1-4H3/b14-12+.
What are the key properties of ethyl (2E)-2-(2-diethoxyphosphorylethylidene)heptanoate?
ethyl (2E)-2-(2-diethoxyphosphorylethylidene)heptanoate has a molecular weight of 320.37 g/mol, XLogP of 4.32, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2E)-2-(2-diethoxyphosphorylethylidene)heptanoate is sourced from PubChem (CID 12039134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).