3-dimethoxyphosphoryloxy-2-methoxybut-2-enoic acid

C7H13O7P — CID 20980987

IUPAC3-dimethoxyphosphoryloxy-2-methoxybut-2-enoic acid
SMILESCOC(C(=O)O)=C(C)OP(=O)(OC)OC
InChIInChI=1S/C7H13O7P/c1-5(6(11-2)7(8)9)14-15(10,12-3)13-4/h1-4H3,(H,8,9)
InChIKeySPSUGTIMZSNIMU-UHFFFAOYSA-N
MW240.15 g/mol
LogP1.37
Rot. Bonds6

About 3-dimethoxyphosphoryloxy-2-methoxybut-2-enoic acid

3-dimethoxyphosphoryloxy-2-methoxybut-2-enoic acid (PubChem CID 20980987) has the molecular formula C7H13O7P and a molecular weight of 240.15 g/mol. Its IUPAC name is 3-dimethoxyphosphoryloxy-2-methoxybut-2-enoic acid.

Molecular Properties

Compound Name3-dimethoxyphosphoryloxy-2-methoxybut-2-enoic acid
PubChem CID20980987
Molecular FormulaC7H13O7P
Molecular Weight240.15 g/mol
Exact Mass240.04
IUPAC Name3-dimethoxyphosphoryloxy-2-methoxybut-2-enoic acid
SMILESCOC(C(=O)O)=C(C)OP(=O)(OC)OC
InChIInChI=1S/C7H13O7P/c1-5(6(11-2)7(8)9)14-15(10,12-3)13-4/h1-4H3,(H,8,9)
InChIKeySPSUGTIMZSNIMU-UHFFFAOYSA-N
XLogP1.37
TPSA91.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.15
LogP ≤ 51.37
H-Bond Donors ≤ 51
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

[3-chloro-4-(ethylamino)-4-oxobut-2-en-2-yl] dimethyl phosphate
CID 71434971
methyl (E)-3-dimethoxyphosphoryloxybut-2-enoate
CID 5355863
methyl (E)-2-dimethoxyphosphoryloxybut-2-enoate
CID 129384587
acetic acid;dimethylphosphoryloxymethane
CID 174989212
dimethoxyphosphoryl 2-aminoacetate
CID 150492348
[(E)-1-bromoprop-1-en-2-yl] dimethyl phosphate
CID 5371580
dimethoxyphosphoryl (Z)-2-methyl-3-phenylbut-2-enoate
CID 67626799
1-dimethoxyphosphoryloxycyclopropane-1-carboxylic acid
CID 13333698
2-dimethoxyphosphoryloxyacetic acid
CID 88616837
dimethyl 2-oxopropyl phosphate
CID 14469675
hydroxy dimethyl phosphate
CID 126582959
dimethoxyphosphoryl 2-methylbutanoate
CID 174709594

Frequently Asked Questions

What is the IUPAC name of 3-dimethoxyphosphoryloxy-2-methoxybut-2-enoic acid?
The IUPAC name of 3-dimethoxyphosphoryloxy-2-methoxybut-2-enoic acid (CID 20980987) is 3-dimethoxyphosphoryloxy-2-methoxybut-2-enoic acid.
What is the SMILES notation for 3-dimethoxyphosphoryloxy-2-methoxybut-2-enoic acid?
The canonical SMILES for 3-dimethoxyphosphoryloxy-2-methoxybut-2-enoic acid is COC(C(=O)O)=C(C)OP(=O)(OC)OC.
What is the InChIKey of 3-dimethoxyphosphoryloxy-2-methoxybut-2-enoic acid?
The InChIKey is SPSUGTIMZSNIMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13O7P/c1-5(6(11-2)7(8)9)14-15(10,12-3)13-4/h1-4H3,(H,8,9).
What are the key properties of 3-dimethoxyphosphoryloxy-2-methoxybut-2-enoic acid?
3-dimethoxyphosphoryloxy-2-methoxybut-2-enoic acid has a molecular weight of 240.15 g/mol, XLogP of 1.37, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-dimethoxyphosphoryloxy-2-methoxybut-2-enoic acid is sourced from PubChem (CID 20980987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).