methyl 4-dimethoxyphosphoryl-3-methylbut-2-enoate

C8H15O5P — CID 54369846

IUPACmethyl 4-dimethoxyphosphoryl-3-methylbut-2-enoate
SMILESCOC(=O)C=C(C)CP(=O)(OC)OC
InChIInChI=1S/C8H15O5P/c1-7(5-8(9)11-2)6-14(10,12-3)13-4/h5H,6H2,1-4H3
InChIKeyUSJWHHILBYSBHA-UHFFFAOYSA-N
MW222.18 g/mol
LogP1.59
Rot. Bonds5

About methyl 4-dimethoxyphosphoryl-3-methylbut-2-enoate

methyl 4-dimethoxyphosphoryl-3-methylbut-2-enoate (PubChem CID 54369846) has the molecular formula C8H15O5P and a molecular weight of 222.18 g/mol. Its IUPAC name is methyl 4-dimethoxyphosphoryl-3-methylbut-2-enoate.

Molecular Properties

Compound Namemethyl 4-dimethoxyphosphoryl-3-methylbut-2-enoate
PubChem CID54369846
Molecular FormulaC8H15O5P
Molecular Weight222.18 g/mol
Exact Mass222.07
IUPAC Namemethyl 4-dimethoxyphosphoryl-3-methylbut-2-enoate
SMILESCOC(=O)C=C(C)CP(=O)(OC)OC
InChIInChI=1S/C8H15O5P/c1-7(5-8(9)11-2)6-14(10,12-3)13-4/h5H,6H2,1-4H3
InChIKeyUSJWHHILBYSBHA-UHFFFAOYSA-N
XLogP1.59
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.18
LogP ≤ 51.59
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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Related Compounds

methyl 4-[ethoxy(ethyl)phosphoryl]oxy-3-methylbut-2-enoate
CID 88829900
methyl (Z)-3-methylpent-2-enoate
CID 12524083
methyl (Z)-3-(4-chlorophenyl)-4-dimethoxyphosphorylbut-2-enoate
CID 50907879
methyl (Z)-3-trimethylsilylbut-2-enoate
CID 175176259
methyl (E)-3-dimethoxyphosphoryloxybut-2-enoate
CID 5355863
methyl (E)-3-(oxiran-2-ylmethoxy)but-2-enoate
CID 12787162
dimethyl (E)-3-methylhex-2-enedioate
CID 134916664
methyl 3-hydroxybut-2-enoate
CID 54691070
methyl (E)-3-methyl-6-trimethylsilylhex-2-en-5-ynoate
CID 11805971
1-dimethoxyphosphoryl-6-methylhept-5-en-2-one
CID 13267135
5-O-ethyl 1-O-methyl (E)-3-methylpent-2-enedioate
CID 5372586
methyl (Z)-6-bromo-3-methylhex-2-enoate
CID 11333510

Frequently Asked Questions

What is the IUPAC name of methyl 4-dimethoxyphosphoryl-3-methylbut-2-enoate?
The IUPAC name of methyl 4-dimethoxyphosphoryl-3-methylbut-2-enoate (CID 54369846) is methyl 4-dimethoxyphosphoryl-3-methylbut-2-enoate.
What is the SMILES notation for methyl 4-dimethoxyphosphoryl-3-methylbut-2-enoate?
The canonical SMILES for methyl 4-dimethoxyphosphoryl-3-methylbut-2-enoate is COC(=O)C=C(C)CP(=O)(OC)OC.
What is the InChIKey of methyl 4-dimethoxyphosphoryl-3-methylbut-2-enoate?
The InChIKey is USJWHHILBYSBHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15O5P/c1-7(5-8(9)11-2)6-14(10,12-3)13-4/h5H,6H2,1-4H3.
What are the key properties of methyl 4-dimethoxyphosphoryl-3-methylbut-2-enoate?
methyl 4-dimethoxyphosphoryl-3-methylbut-2-enoate has a molecular weight of 222.18 g/mol, XLogP of 1.59, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-dimethoxyphosphoryl-3-methylbut-2-enoate is sourced from PubChem (CID 54369846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).