ethyl (E)-2-diethoxyphosphorylhex-2-enoate

C12H23O5P — CID 134934549

IUPACethyl (E)-2-diethoxyphosphorylhex-2-enoate
SMILESCCC/C=C(\C(=O)OCC)P(=O)(OCC)OCC
InChIInChI=1S/C12H23O5P/c1-5-9-10-11(12(13)15-6-2)18(14,16-7-3)17-8-4/h10H,5-9H2,1-4H3/b11-10+
InChIKeyXBSGKTGVCJPFPD-ZHACJKMWSA-N
MW278.28 g/mol
LogP3.50
Rot. Bonds9

About ethyl (E)-2-diethoxyphosphorylhex-2-enoate

ethyl (E)-2-diethoxyphosphorylhex-2-enoate (PubChem CID 134934549) has the molecular formula C12H23O5P and a molecular weight of 278.28 g/mol. Its IUPAC name is ethyl (E)-2-diethoxyphosphorylhex-2-enoate.

Molecular Properties

Compound Nameethyl (E)-2-diethoxyphosphorylhex-2-enoate
PubChem CID134934549
Molecular FormulaC12H23O5P
Molecular Weight278.28 g/mol
Exact Mass278.13
IUPAC Nameethyl (E)-2-diethoxyphosphorylhex-2-enoate
SMILESCCC/C=C(\C(=O)OCC)P(=O)(OCC)OCC
InChIInChI=1S/C12H23O5P/c1-5-9-10-11(12(13)15-6-2)18(14,16-7-3)17-8-4/h10H,5-9H2,1-4H3/b11-10+
InChIKeyXBSGKTGVCJPFPD-ZHACJKMWSA-N
XLogP3.50
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 ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 ethyl (E)-2-diethoxyphosphorylhex-2-enoate?
The IUPAC name of ethyl (E)-2-diethoxyphosphorylhex-2-enoate (CID 134934549) is ethyl (E)-2-diethoxyphosphorylhex-2-enoate.
What is the SMILES notation for ethyl (E)-2-diethoxyphosphorylhex-2-enoate?
The canonical SMILES for ethyl (E)-2-diethoxyphosphorylhex-2-enoate is CCC/C=C(\C(=O)OCC)P(=O)(OCC)OCC.
What is the InChIKey of ethyl (E)-2-diethoxyphosphorylhex-2-enoate?
The InChIKey is XBSGKTGVCJPFPD-ZHACJKMWSA-N. The full InChI is InChI=1S/C12H23O5P/c1-5-9-10-11(12(13)15-6-2)18(14,16-7-3)17-8-4/h10H,5-9H2,1-4H3/b11-10+.
What are the key properties of ethyl (E)-2-diethoxyphosphorylhex-2-enoate?
ethyl (E)-2-diethoxyphosphorylhex-2-enoate has a molecular weight of 278.28 g/mol, XLogP of 3.50, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-2-diethoxyphosphorylhex-2-enoate is sourced from PubChem (CID 134934549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).