ethyl (2E)-2-diethoxyphosphoryl-5,9-dimethyldeca-2,8-dienoate

C18H33O5P — CID 10338577

IUPACethyl (2E)-2-diethoxyphosphoryl-5,9-dimethyldeca-2,8-dienoate
SMILESCCOC(=O)/C(=C\CC(C)CCC=C(C)C)P(=O)(OCC)OCC
InChIInChI=1S/C18H33O5P/c1-7-21-18(19)17(24(20,22-8-2)23-9-3)14-13-16(6)12-10-11-15(4)5/h11,14,16H,7-10,12-13H2,1-6H3/b17-14+
InChIKeyPAZGKZFWHWURPG-SAPNQHFASA-N
MW360.43 g/mol
LogP5.47
Rot. Bonds12

About ethyl (2E)-2-diethoxyphosphoryl-5,9-dimethyldeca-2,8-dienoate

ethyl (2E)-2-diethoxyphosphoryl-5,9-dimethyldeca-2,8-dienoate (PubChem CID 10338577) has the molecular formula C18H33O5P and a molecular weight of 360.43 g/mol. Its IUPAC name is ethyl (2E)-2-diethoxyphosphoryl-5,9-dimethyldeca-2,8-dienoate.

Molecular Properties

Compound Nameethyl (2E)-2-diethoxyphosphoryl-5,9-dimethyldeca-2,8-dienoate
PubChem CID10338577
Molecular FormulaC18H33O5P
Molecular Weight360.43 g/mol
Exact Mass360.21
IUPAC Nameethyl (2E)-2-diethoxyphosphoryl-5,9-dimethyldeca-2,8-dienoate
SMILESCCOC(=O)/C(=C\CC(C)CCC=C(C)C)P(=O)(OCC)OCC
InChIInChI=1S/C18H33O5P/c1-7-21-18(19)17(24(20,22-8-2)23-9-3)14-13-16(6)12-10-11-15(4)5/h11,14,16H,7-10,12-13H2,1-6H3/b17-14+
InChIKeyPAZGKZFWHWURPG-SAPNQHFASA-N
XLogP5.47
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.43
LogP ≤ 55.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', '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-diethoxyphosphoryl-5,9-dimethyldeca-2,8-dienoate?
The IUPAC name of ethyl (2E)-2-diethoxyphosphoryl-5,9-dimethyldeca-2,8-dienoate (CID 10338577) is ethyl (2E)-2-diethoxyphosphoryl-5,9-dimethyldeca-2,8-dienoate.
What is the SMILES notation for ethyl (2E)-2-diethoxyphosphoryl-5,9-dimethyldeca-2,8-dienoate?
The canonical SMILES for ethyl (2E)-2-diethoxyphosphoryl-5,9-dimethyldeca-2,8-dienoate is CCOC(=O)/C(=C\CC(C)CCC=C(C)C)P(=O)(OCC)OCC.
What is the InChIKey of ethyl (2E)-2-diethoxyphosphoryl-5,9-dimethyldeca-2,8-dienoate?
The InChIKey is PAZGKZFWHWURPG-SAPNQHFASA-N. The full InChI is InChI=1S/C18H33O5P/c1-7-21-18(19)17(24(20,22-8-2)23-9-3)14-13-16(6)12-10-11-15(4)5/h11,14,16H,7-10,12-13H2,1-6H3/b17-14+.
What are the key properties of ethyl (2E)-2-diethoxyphosphoryl-5,9-dimethyldeca-2,8-dienoate?
ethyl (2E)-2-diethoxyphosphoryl-5,9-dimethyldeca-2,8-dienoate has a molecular weight of 360.43 g/mol, XLogP of 5.47, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2E)-2-diethoxyphosphoryl-5,9-dimethyldeca-2,8-dienoate is sourced from PubChem (CID 10338577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).