methyl (E)-5-(2-dimethoxyphosphorylacetyl)oxy-3-methylpent-2-enoate

C11H19O7P — CID 6443124

IUPACmethyl (E)-5-(2-dimethoxyphosphorylacetyl)oxy-3-methylpent-2-enoate
SMILESCOC(=O)/C=C(\C)CCOC(=O)CP(=O)(OC)OC
InChIInChI=1S/C11H19O7P/c1-9(7-10(12)15-2)5-6-18-11(13)8-19(14,16-3)17-4/h7H,5-6,8H2,1-4H3/b9-7+
InChIKeyNZLUCSLXJXSHME-VQHVLOKHSA-N
MW294.24 g/mol
LogP1.52
Rot. Bonds8

About methyl (E)-5-(2-dimethoxyphosphorylacetyl)oxy-3-methylpent-2-enoate

methyl (E)-5-(2-dimethoxyphosphorylacetyl)oxy-3-methylpent-2-enoate (PubChem CID 6443124) has the molecular formula C11H19O7P and a molecular weight of 294.24 g/mol. Its IUPAC name is methyl (E)-5-(2-dimethoxyphosphorylacetyl)oxy-3-methylpent-2-enoate.

Molecular Properties

Compound Namemethyl (E)-5-(2-dimethoxyphosphorylacetyl)oxy-3-methylpent-2-enoate
PubChem CID6443124
Molecular FormulaC11H19O7P
Molecular Weight294.24 g/mol
Exact Mass294.09
IUPAC Namemethyl (E)-5-(2-dimethoxyphosphorylacetyl)oxy-3-methylpent-2-enoate
SMILESCOC(=O)/C=C(\C)CCOC(=O)CP(=O)(OC)OC
InChIInChI=1S/C11H19O7P/c1-9(7-10(12)15-2)5-6-18-11(13)8-19(14,16-3)17-4/h7H,5-6,8H2,1-4H3/b9-7+
InChIKeyNZLUCSLXJXSHME-VQHVLOKHSA-N
XLogP1.52
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.24
LogP ≤ 51.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

4-(Diethoxyphosphinyl)-2-methyl-2-butenoic acid ethyl ester
CID 11021740
Ethyl 4-(diethoxyphosphoryl)-3-methylbut-2-enoate
CID 6000084
(3E)-3-(2-diethoxyphosphorylethylidene)oxolan-2-one
CID 102079565
(3Z)-3-(2-diethoxyphosphorylethylidene)oxolan-2-one
CID 134995432
Ethyl 4-(diethoxyphosphoryl)-3-methyl-but-2-enoate
CID 2773818
Methyl 4-(diethyl phosphono)-3-methylbut-2-enoate
CID 11770824
ethyl (E)-4-diethoxyphosphoryl-3-methylpent-2-enoate
CID 21437502
Isopropyl 4-(diethylphosphono)-3-methyl-2-butenoate
CID 53973180
Ethyl 4-(diisopropoxy-phosphoryl)-3-methylbut-2-enoate
CID 54005430
Diisopropyl 3-isopropoxycarbonyl-2-methyl-2-propenylphosphonate
CID 54523661
methyl (E)-4-diethoxyphosphoryl-2-ethylbut-2-enoate
CID 101778522
ethyl (Z)-3-(diethoxyphosphorylmethyl)-4,4,5,5,6,6,6-heptafluorohex-2-enoate
CID 15896984

Frequently Asked Questions

What is the IUPAC name of methyl (E)-5-(2-dimethoxyphosphorylacetyl)oxy-3-methylpent-2-enoate?
The IUPAC name of methyl (E)-5-(2-dimethoxyphosphorylacetyl)oxy-3-methylpent-2-enoate (CID 6443124) is methyl (E)-5-(2-dimethoxyphosphorylacetyl)oxy-3-methylpent-2-enoate.
What is the SMILES notation for methyl (E)-5-(2-dimethoxyphosphorylacetyl)oxy-3-methylpent-2-enoate?
The canonical SMILES for methyl (E)-5-(2-dimethoxyphosphorylacetyl)oxy-3-methylpent-2-enoate is COC(=O)/C=C(\C)CCOC(=O)CP(=O)(OC)OC.
What is the InChIKey of methyl (E)-5-(2-dimethoxyphosphorylacetyl)oxy-3-methylpent-2-enoate?
The InChIKey is NZLUCSLXJXSHME-VQHVLOKHSA-N. The full InChI is InChI=1S/C11H19O7P/c1-9(7-10(12)15-2)5-6-18-11(13)8-19(14,16-3)17-4/h7H,5-6,8H2,1-4H3/b9-7+.
What are the key properties of methyl (E)-5-(2-dimethoxyphosphorylacetyl)oxy-3-methylpent-2-enoate?
methyl (E)-5-(2-dimethoxyphosphorylacetyl)oxy-3-methylpent-2-enoate has a molecular weight of 294.24 g/mol, XLogP of 1.52, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-5-(2-dimethoxyphosphorylacetyl)oxy-3-methylpent-2-enoate is sourced from PubChem (CID 6443124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).