ethyl 2-diethoxyphosphoryl-2-methylpent-4-enoate

C12H23O5P — CID 15207196

IUPACethyl 2-diethoxyphosphoryl-2-methylpent-4-enoate
SMILESC=CCC(C)(C(=O)OCC)P(=O)(OCC)OCC
InChIInChI=1S/C12H23O5P/c1-6-10-12(5,11(13)15-7-2)18(14,16-8-3)17-9-4/h6H,1,7-10H2,2-5H3
InChIKeyBRHFAGDNUZFFHY-UHFFFAOYSA-N
MW278.28 g/mol
LogP3.15
Rot. Bonds9

About ethyl 2-diethoxyphosphoryl-2-methylpent-4-enoate

ethyl 2-diethoxyphosphoryl-2-methylpent-4-enoate (PubChem CID 15207196) has the molecular formula C12H23O5P and a molecular weight of 278.28 g/mol. Its IUPAC name is ethyl 2-diethoxyphosphoryl-2-methylpent-4-enoate.

Molecular Properties

Compound Nameethyl 2-diethoxyphosphoryl-2-methylpent-4-enoate
PubChem CID15207196
Molecular FormulaC12H23O5P
Molecular Weight278.28 g/mol
Exact Mass278.13
IUPAC Nameethyl 2-diethoxyphosphoryl-2-methylpent-4-enoate
SMILESC=CCC(C)(C(=O)OCC)P(=O)(OCC)OCC
InChIInChI=1S/C12H23O5P/c1-6-10-12(5,11(13)15-7-2)18(14,16-8-3)17-9-4/h6H,1,7-10H2,2-5H3
InChIKeyBRHFAGDNUZFFHY-UHFFFAOYSA-N
XLogP3.15
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.28
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-diethoxyphosphoryl-2-methylpent-4-enoate?
The IUPAC name of ethyl 2-diethoxyphosphoryl-2-methylpent-4-enoate (CID 15207196) is ethyl 2-diethoxyphosphoryl-2-methylpent-4-enoate.
What is the SMILES notation for ethyl 2-diethoxyphosphoryl-2-methylpent-4-enoate?
The canonical SMILES for ethyl 2-diethoxyphosphoryl-2-methylpent-4-enoate is C=CCC(C)(C(=O)OCC)P(=O)(OCC)OCC.
What is the InChIKey of ethyl 2-diethoxyphosphoryl-2-methylpent-4-enoate?
The InChIKey is BRHFAGDNUZFFHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23O5P/c1-6-10-12(5,11(13)15-7-2)18(14,16-8-3)17-9-4/h6H,1,7-10H2,2-5H3.
What are the key properties of ethyl 2-diethoxyphosphoryl-2-methylpent-4-enoate?
ethyl 2-diethoxyphosphoryl-2-methylpent-4-enoate has a molecular weight of 278.28 g/mol, XLogP of 3.15, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-diethoxyphosphoryl-2-methylpent-4-enoate is sourced from PubChem (CID 15207196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).