methyl (E)-3-diethoxyphosphoryloxybut-2-enoate

C9H17O6P — CID 6381336

IUPACmethyl (E)-3-diethoxyphosphoryloxybut-2-enoate
SMILESCCOP(=O)(OCC)O/C(C)=C/C(=O)OC
InChIInChI=1S/C9H17O6P/c1-5-13-16(11,14-6-2)15-8(3)7-9(10)12-4/h7H,5-6H2,1-4H3/b8-7+
InChIKeyRFIVPLJQPRYEQC-BQYQJAHWSA-N
MW252.20 g/mol
LogP2.26
Rot. Bonds7

About methyl (E)-3-diethoxyphosphoryloxybut-2-enoate

methyl (E)-3-diethoxyphosphoryloxybut-2-enoate (PubChem CID 6381336) has the molecular formula C9H17O6P and a molecular weight of 252.20 g/mol. Its IUPAC name is methyl (E)-3-diethoxyphosphoryloxybut-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-diethoxyphosphoryloxybut-2-enoate
PubChem CID6381336
Molecular FormulaC9H17O6P
Molecular Weight252.20 g/mol
Exact Mass252.08
IUPAC Namemethyl (E)-3-diethoxyphosphoryloxybut-2-enoate
SMILESCCOP(=O)(OCC)O/C(C)=C/C(=O)OC
InChIInChI=1S/C9H17O6P/c1-5-13-16(11,14-6-2)15-8(3)7-9(10)12-4/h7H,5-6H2,1-4H3/b8-7+
InChIKeyRFIVPLJQPRYEQC-BQYQJAHWSA-N
XLogP2.26
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.20
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

Mevinphos
CID 9560
cis-Mevinphos
CID 5355863
trans-Mevinphos
CID 6433175
Triethyl 4-phosphonocrotonate, mixture of isomers
CID 5365783
ethyl (2E)-4-(diethoxyphosphoryl)but-2-enoate
CID 264997
Rpr 2
CID 6438560
Diethyl 6-methyl-2-oxo-2H-pyran-4-yl phosphate
CID 168584
Crotonic acid, 3-hydroxy-, methyl ester, 2-chloropropyl isopropyl phosphate
CID 6433343
AI 3-22015
CID 6433442
trans-Thiono-phosdrin
CID 6433731
methyl (Z)-3-dimethoxyphosphinothioyloxybut-2-enoate
CID 6433747
Rpr 5
CID 6440828

Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-diethoxyphosphoryloxybut-2-enoate?
The IUPAC name of methyl (E)-3-diethoxyphosphoryloxybut-2-enoate (CID 6381336) is methyl (E)-3-diethoxyphosphoryloxybut-2-enoate.
What is the SMILES notation for methyl (E)-3-diethoxyphosphoryloxybut-2-enoate?
The canonical SMILES for methyl (E)-3-diethoxyphosphoryloxybut-2-enoate is CCOP(=O)(OCC)O/C(C)=C/C(=O)OC.
What is the InChIKey of methyl (E)-3-diethoxyphosphoryloxybut-2-enoate?
The InChIKey is RFIVPLJQPRYEQC-BQYQJAHWSA-N. The full InChI is InChI=1S/C9H17O6P/c1-5-13-16(11,14-6-2)15-8(3)7-9(10)12-4/h7H,5-6H2,1-4H3/b8-7+.
What are the key properties of methyl (E)-3-diethoxyphosphoryloxybut-2-enoate?
methyl (E)-3-diethoxyphosphoryloxybut-2-enoate has a molecular weight of 252.20 g/mol, XLogP of 2.26, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-diethoxyphosphoryloxybut-2-enoate is sourced from PubChem (CID 6381336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).