dimethyl (Z)-3-dimethoxyphosphoryloxypent-2-enedioate;2-phenoxyacetic acid

C17H23O11P — CID 118599706

IUPACdimethyl (Z)-3-dimethoxyphosphoryloxypent-2-enedioate;2-phenoxyacetic acid
SMILESCOC(=O)/C=C(/CC(=O)OC)OP(=O)(OC)OC.O=C(O)COc1ccccc1
InChIInChI=1S/C9H15O8P.C8H8O3/c1-13-8(10)5-7(6-9(11)14-2)17-18(12,15-3)16-4;9-8(10)6-11-7-4-2-1-3-5-7/h5H,6H2,1-4H3;1-5H,6H2,(H,9,10)/b7-5-;
InChIKeyZEOZJQSMSQJWMZ-YJOCEBFMSA-N
MW434.33 g/mol
LogP2.17
Rot. Bonds10

About dimethyl (Z)-3-dimethoxyphosphoryloxypent-2-enedioate;2-phenoxyacetic acid

dimethyl (Z)-3-dimethoxyphosphoryloxypent-2-enedioate;2-phenoxyacetic acid (PubChem CID 118599706) has the molecular formula C17H23O11P and a molecular weight of 434.33 g/mol. Its IUPAC name is dimethyl (Z)-3-dimethoxyphosphoryloxypent-2-enedioate;2-phenoxyacetic acid.

Molecular Properties

Compound Namedimethyl (Z)-3-dimethoxyphosphoryloxypent-2-enedioate;2-phenoxyacetic acid
PubChem CID118599706
Molecular FormulaC17H23O11P
Molecular Weight434.33 g/mol
Exact Mass434.10
IUPAC Namedimethyl (Z)-3-dimethoxyphosphoryloxypent-2-enedioate;2-phenoxyacetic acid
SMILESCOC(=O)/C=C(/CC(=O)OC)OP(=O)(OC)OC.O=C(O)COc1ccccc1
InChIInChI=1S/C9H15O8P.C8H8O3/c1-13-8(10)5-7(6-9(11)14-2)17-18(12,15-3)16-4;9-8(10)6-11-7-4-2-1-3-5-7/h5H,6H2,1-4H3;1-5H,6H2,(H,9,10)/b7-5-;
InChIKeyZEOZJQSMSQJWMZ-YJOCEBFMSA-N
XLogP2.17
TPSA143.89 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.33
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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

dimethoxyphosphoryl 2-phenoxyacetate
CID 151330688
chloromethane;2-phenoxyacetic acid
CID 157255542
2-phenoxyacetic acid;titanium
CID 174896747
magnesium;hydride;2-phenoxyacetic acid
CID 173069745
naphthalene;2-phenoxyacetic acid
CID 175275275
ethane-1,2-diol;2-phenoxyacetic acid
CID 86738206
2-phenoxyacetic acid;phenyl acetate
CID 160680696
(Z)-2-[(2-phenoxyacetyl)amino]but-2-enoic acid
CID 24974135
bis(methyl 2-phenoxyacetate);hexakis(methyl 2-phenylacetate);bis(2-phenylacetic acid)
CID 174488693
2-phenoxy-N-propan-2-ylacetamide
CID 3614481
methyl 2-phenoxyethaneperoxoate
CID 57363881
N-(hydroxymethyl)-2-phenoxyacetamide
CID 12769641

Frequently Asked Questions

What is the IUPAC name of dimethyl (Z)-3-dimethoxyphosphoryloxypent-2-enedioate;2-phenoxyacetic acid?
The IUPAC name of dimethyl (Z)-3-dimethoxyphosphoryloxypent-2-enedioate;2-phenoxyacetic acid (CID 118599706) is dimethyl (Z)-3-dimethoxyphosphoryloxypent-2-enedioate;2-phenoxyacetic acid.
What is the SMILES notation for dimethyl (Z)-3-dimethoxyphosphoryloxypent-2-enedioate;2-phenoxyacetic acid?
The canonical SMILES for dimethyl (Z)-3-dimethoxyphosphoryloxypent-2-enedioate;2-phenoxyacetic acid is COC(=O)/C=C(/CC(=O)OC)OP(=O)(OC)OC.O=C(O)COc1ccccc1.
What is the InChIKey of dimethyl (Z)-3-dimethoxyphosphoryloxypent-2-enedioate;2-phenoxyacetic acid?
The InChIKey is ZEOZJQSMSQJWMZ-YJOCEBFMSA-N. The full InChI is InChI=1S/C9H15O8P.C8H8O3/c1-13-8(10)5-7(6-9(11)14-2)17-18(12,15-3)16-4;9-8(10)6-11-7-4-2-1-3-5-7/h5H,6H2,1-4H3;1-5H,6H2,(H,9,10)/b7-5-;.
What are the key properties of dimethyl (Z)-3-dimethoxyphosphoryloxypent-2-enedioate;2-phenoxyacetic acid?
dimethyl (Z)-3-dimethoxyphosphoryloxypent-2-enedioate;2-phenoxyacetic acid has a molecular weight of 434.33 g/mol, XLogP of 2.17, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (Z)-3-dimethoxyphosphoryloxypent-2-enedioate;2-phenoxyacetic acid is sourced from PubChem (CID 118599706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).