methyl (E,4S)-4-diethoxyphosphoryloxypent-2-enoate

C10H19O6P — CID 101257871

IUPACmethyl (E,4S)-4-diethoxyphosphoryloxypent-2-enoate
SMILESCCOP(=O)(OCC)O[C@@H](C)/C=C/C(=O)OC
InChIInChI=1S/C10H19O6P/c1-5-14-17(12,15-6-2)16-9(3)7-8-10(11)13-4/h7-9H,5-6H2,1-4H3/b8-7+/t9-/m0/s1
InChIKeyCDOKQHMHRYJSSZ-FLOXNTQESA-N
MW266.23 g/mol
LogP2.30
Rot. Bonds8

About methyl (E,4S)-4-diethoxyphosphoryloxypent-2-enoate

methyl (E,4S)-4-diethoxyphosphoryloxypent-2-enoate (PubChem CID 101257871) has the molecular formula C10H19O6P and a molecular weight of 266.23 g/mol. Its IUPAC name is methyl (E,4S)-4-diethoxyphosphoryloxypent-2-enoate.

Molecular Properties

Compound Namemethyl (E,4S)-4-diethoxyphosphoryloxypent-2-enoate
PubChem CID101257871
Molecular FormulaC10H19O6P
Molecular Weight266.23 g/mol
Exact Mass266.09
IUPAC Namemethyl (E,4S)-4-diethoxyphosphoryloxypent-2-enoate
SMILESCCOP(=O)(OCC)O[C@@H](C)/C=C/C(=O)OC
InChIInChI=1S/C10H19O6P/c1-5-14-17(12,15-6-2)16-9(3)7-8-10(11)13-4/h7-9H,5-6H2,1-4H3/b8-7+/t9-/m0/s1
InChIKeyCDOKQHMHRYJSSZ-FLOXNTQESA-N
XLogP2.30
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.23
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 methyl (E,4S)-4-diethoxyphosphoryloxypent-2-enoate?
The IUPAC name of methyl (E,4S)-4-diethoxyphosphoryloxypent-2-enoate (CID 101257871) is methyl (E,4S)-4-diethoxyphosphoryloxypent-2-enoate.
What is the SMILES notation for methyl (E,4S)-4-diethoxyphosphoryloxypent-2-enoate?
The canonical SMILES for methyl (E,4S)-4-diethoxyphosphoryloxypent-2-enoate is CCOP(=O)(OCC)O[C@@H](C)/C=C/C(=O)OC.
What is the InChIKey of methyl (E,4S)-4-diethoxyphosphoryloxypent-2-enoate?
The InChIKey is CDOKQHMHRYJSSZ-FLOXNTQESA-N. The full InChI is InChI=1S/C10H19O6P/c1-5-14-17(12,15-6-2)16-9(3)7-8-10(11)13-4/h7-9H,5-6H2,1-4H3/b8-7+/t9-/m0/s1.
What are the key properties of methyl (E,4S)-4-diethoxyphosphoryloxypent-2-enoate?
methyl (E,4S)-4-diethoxyphosphoryloxypent-2-enoate has a molecular weight of 266.23 g/mol, XLogP of 2.30, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E,4S)-4-diethoxyphosphoryloxypent-2-enoate is sourced from PubChem (CID 101257871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).