ethyl 2-diethoxyphosphorylpropanoate;ethyl (E)-2-methylhept-2-enoate

C19H37O7P — CID 162229958

IUPACethyl 2-diethoxyphosphorylpropanoate;ethyl (E)-2-methylhept-2-enoate
SMILESCCCC/C=C(\C)C(=O)OCC.CCOC(=O)C(C)P(=O)(OCC)OCC
InChIInChI=1S/C10H18O2.C9H19O5P/c1-4-6-7-8-9(3)10(11)12-5-2;1-5-12-9(10)8(4)15(11,13-6-2)14-7-3/h8H,4-7H2,1-3H3;8H,5-7H2,1-4H3/b9-8+;
InChIKeyZVHCYGNKKWVMSX-HRNDJLQDSA-N
MW408.47 g/mol
LogP4.89
Rot. Bonds12

About ethyl 2-diethoxyphosphorylpropanoate;ethyl (E)-2-methylhept-2-enoate

ethyl 2-diethoxyphosphorylpropanoate;ethyl (E)-2-methylhept-2-enoate (PubChem CID 162229958) has the molecular formula C19H37O7P and a molecular weight of 408.47 g/mol. Its IUPAC name is ethyl 2-diethoxyphosphorylpropanoate;ethyl (E)-2-methylhept-2-enoate.

Molecular Properties

Compound Nameethyl 2-diethoxyphosphorylpropanoate;ethyl (E)-2-methylhept-2-enoate
PubChem CID162229958
Molecular FormulaC19H37O7P
Molecular Weight408.47 g/mol
Exact Mass408.23
IUPAC Nameethyl 2-diethoxyphosphorylpropanoate;ethyl (E)-2-methylhept-2-enoate
SMILESCCCC/C=C(\C)C(=O)OCC.CCOC(=O)C(C)P(=O)(OCC)OCC
InChIInChI=1S/C10H18O2.C9H19O5P/c1-4-6-7-8-9(3)10(11)12-5-2;1-5-12-9(10)8(4)15(11,13-6-2)14-7-3/h8H,4-7H2,1-3H3;8H,5-7H2,1-4H3/b9-8+;
InChIKeyZVHCYGNKKWVMSX-HRNDJLQDSA-N
XLogP4.89
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.47
LogP ≤ 54.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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'}

Analyze ethyl 2-diethoxyphosphorylpropanoate;ethyl (E)-2-methylhept-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 2-diethoxyphosphorylpropanoate;ethyl (E)-2-methylhept-2-enoate?
The IUPAC name of ethyl 2-diethoxyphosphorylpropanoate;ethyl (E)-2-methylhept-2-enoate (CID 162229958) is ethyl 2-diethoxyphosphorylpropanoate;ethyl (E)-2-methylhept-2-enoate.
What is the SMILES notation for ethyl 2-diethoxyphosphorylpropanoate;ethyl (E)-2-methylhept-2-enoate?
The canonical SMILES for ethyl 2-diethoxyphosphorylpropanoate;ethyl (E)-2-methylhept-2-enoate is CCCC/C=C(\C)C(=O)OCC.CCOC(=O)C(C)P(=O)(OCC)OCC.
What is the InChIKey of ethyl 2-diethoxyphosphorylpropanoate;ethyl (E)-2-methylhept-2-enoate?
The InChIKey is ZVHCYGNKKWVMSX-HRNDJLQDSA-N. The full InChI is InChI=1S/C10H18O2.C9H19O5P/c1-4-6-7-8-9(3)10(11)12-5-2;1-5-12-9(10)8(4)15(11,13-6-2)14-7-3/h8H,4-7H2,1-3H3;8H,5-7H2,1-4H3/b9-8+;.
What are the key properties of ethyl 2-diethoxyphosphorylpropanoate;ethyl (E)-2-methylhept-2-enoate?
ethyl 2-diethoxyphosphorylpropanoate;ethyl (E)-2-methylhept-2-enoate has a molecular weight of 408.47 g/mol, XLogP of 4.89, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-diethoxyphosphorylpropanoate;ethyl (E)-2-methylhept-2-enoate is sourced from PubChem (CID 162229958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).