diethyl (E)-2-diethoxyphosphoryl-4,4-dimethylhex-2-enedioate

C16H29O7P — CID 23415641

IUPACdiethyl (E)-2-diethoxyphosphoryl-4,4-dimethylhex-2-enedioate
SMILESCCOC(=O)CC(C)(C)/C=C(\C(=O)OCC)P(=O)(OCC)OCC
InChIInChI=1S/C16H29O7P/c1-7-20-14(17)12-16(5,6)11-13(15(18)21-8-2)24(19,22-9-3)23-10-4/h11H,7-10,12H2,1-6H3/b13-11+
InChIKeyIRUYXEVWBJWXDH-ACCUITESSA-N
MW364.38 g/mol
LogP3.68
Rot. Bonds11

About diethyl (E)-2-diethoxyphosphoryl-4,4-dimethylhex-2-enedioate

diethyl (E)-2-diethoxyphosphoryl-4,4-dimethylhex-2-enedioate (PubChem CID 23415641) has the molecular formula C16H29O7P and a molecular weight of 364.38 g/mol. Its IUPAC name is diethyl (E)-2-diethoxyphosphoryl-4,4-dimethylhex-2-enedioate.

Molecular Properties

Compound Namediethyl (E)-2-diethoxyphosphoryl-4,4-dimethylhex-2-enedioate
PubChem CID23415641
Molecular FormulaC16H29O7P
Molecular Weight364.38 g/mol
Exact Mass364.17
IUPAC Namediethyl (E)-2-diethoxyphosphoryl-4,4-dimethylhex-2-enedioate
SMILESCCOC(=O)CC(C)(C)/C=C(\C(=O)OCC)P(=O)(OCC)OCC
InChIInChI=1S/C16H29O7P/c1-7-20-14(17)12-16(5,6)11-13(15(18)21-8-2)24(19,22-9-3)23-10-4/h11H,7-10,12H2,1-6H3/b13-11+
InChIKeyIRUYXEVWBJWXDH-ACCUITESSA-N
XLogP3.68
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.38
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'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 diethyl (E)-2-diethoxyphosphoryl-4,4-dimethylhex-2-enedioate?
The IUPAC name of diethyl (E)-2-diethoxyphosphoryl-4,4-dimethylhex-2-enedioate (CID 23415641) is diethyl (E)-2-diethoxyphosphoryl-4,4-dimethylhex-2-enedioate.
What is the SMILES notation for diethyl (E)-2-diethoxyphosphoryl-4,4-dimethylhex-2-enedioate?
The canonical SMILES for diethyl (E)-2-diethoxyphosphoryl-4,4-dimethylhex-2-enedioate is CCOC(=O)CC(C)(C)/C=C(\C(=O)OCC)P(=O)(OCC)OCC.
What is the InChIKey of diethyl (E)-2-diethoxyphosphoryl-4,4-dimethylhex-2-enedioate?
The InChIKey is IRUYXEVWBJWXDH-ACCUITESSA-N. The full InChI is InChI=1S/C16H29O7P/c1-7-20-14(17)12-16(5,6)11-13(15(18)21-8-2)24(19,22-9-3)23-10-4/h11H,7-10,12H2,1-6H3/b13-11+.
What are the key properties of diethyl (E)-2-diethoxyphosphoryl-4,4-dimethylhex-2-enedioate?
diethyl (E)-2-diethoxyphosphoryl-4,4-dimethylhex-2-enedioate has a molecular weight of 364.38 g/mol, XLogP of 3.68, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (E)-2-diethoxyphosphoryl-4,4-dimethylhex-2-enedioate is sourced from PubChem (CID 23415641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).