(3-methoxy-3-oxoprop-1-en-2-yl) 2-methyl-3-phosphonooxyprop-2-enoate

C8H11O8P — CID 174767724

IUPAC(3-methoxy-3-oxoprop-1-en-2-yl) 2-methyl-3-phosphonooxyprop-2-enoate
SMILESC=C(OC(=O)C(C)=COP(=O)(O)O)C(=O)OC
InChIInChI=1S/C8H11O8P/c1-5(4-15-17(11,12)13)7(9)16-6(2)8(10)14-3/h4H,2H2,1,3H3,(H2,11,12,13)
InChIKeyOJXZTADONYFRBV-UHFFFAOYSA-N
MW266.14 g/mol
LogP0.23
Rot. Bonds5

About (3-methoxy-3-oxoprop-1-en-2-yl) 2-methyl-3-phosphonooxyprop-2-enoate

(3-methoxy-3-oxoprop-1-en-2-yl) 2-methyl-3-phosphonooxyprop-2-enoate (PubChem CID 174767724) has the molecular formula C8H11O8P and a molecular weight of 266.14 g/mol. Its IUPAC name is (3-methoxy-3-oxoprop-1-en-2-yl) 2-methyl-3-phosphonooxyprop-2-enoate.

Molecular Properties

Compound Name(3-methoxy-3-oxoprop-1-en-2-yl) 2-methyl-3-phosphonooxyprop-2-enoate
PubChem CID174767724
Molecular FormulaC8H11O8P
Molecular Weight266.14 g/mol
Exact Mass266.02
IUPAC Name(3-methoxy-3-oxoprop-1-en-2-yl) 2-methyl-3-phosphonooxyprop-2-enoate
SMILESC=C(OC(=O)C(C)=COP(=O)(O)O)C(=O)OC
InChIInChI=1S/C8H11O8P/c1-5(4-15-17(11,12)13)7(9)16-6(2)8(10)14-3/h4H,2H2,1,3H3,(H2,11,12,13)
InChIKeyOJXZTADONYFRBV-UHFFFAOYSA-N
XLogP0.23
TPSA119.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.14
LogP ≤ 50.23
H-Bond Donors ≤ 52
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

methane;(3-methoxy-3-oxoprop-1-en-2-yl) 2-methylprop-2-enoate
CID 174791686
(3-methoxy-3-oxoprop-1-en-2-yl) 2-methylprop-2-enoate;methyl prop-2-enoate
CID 174822092
methyl 2-methyl-3-(2-phosphonooxyethoxy)prop-2-enoate
CID 175087282
2-methylbut-2-enoic acid;methyl 2-methylidenebutanoate
CID 87762003
methyl 3-(2-methoxyethoxy)-2-methylprop-2-enoate
CID 175087641
methyl 2-methyl-3-[2-methyl-3-(2-methylprop-2-enoyloxy)prop-2-enoyl]oxyhept-2-enoate
CID 175496726
2-methylbut-2-enoic acid;methyl 2-methylprop-2-enoate;2-methylprop-2-enoic acid
CID 159558073
methyl 2-methylprop-2-enoate;polane
CID 173074189
methyl 2-methylprop-2-enoate;phosphane
CID 158704529
methane;bis(methyl 2-methylprop-2-enoate)
CID 159008219
methyl 2-methylprop-2-enoate;nickel
CID 88732958
methyl 2-methylprop-2-enoate;propan-2-one
CID 18939878

Frequently Asked Questions

What is the IUPAC name of (3-methoxy-3-oxoprop-1-en-2-yl) 2-methyl-3-phosphonooxyprop-2-enoate?
The IUPAC name of (3-methoxy-3-oxoprop-1-en-2-yl) 2-methyl-3-phosphonooxyprop-2-enoate (CID 174767724) is (3-methoxy-3-oxoprop-1-en-2-yl) 2-methyl-3-phosphonooxyprop-2-enoate.
What is the SMILES notation for (3-methoxy-3-oxoprop-1-en-2-yl) 2-methyl-3-phosphonooxyprop-2-enoate?
The canonical SMILES for (3-methoxy-3-oxoprop-1-en-2-yl) 2-methyl-3-phosphonooxyprop-2-enoate is C=C(OC(=O)C(C)=COP(=O)(O)O)C(=O)OC.
What is the InChIKey of (3-methoxy-3-oxoprop-1-en-2-yl) 2-methyl-3-phosphonooxyprop-2-enoate?
The InChIKey is OJXZTADONYFRBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11O8P/c1-5(4-15-17(11,12)13)7(9)16-6(2)8(10)14-3/h4H,2H2,1,3H3,(H2,11,12,13).
What are the key properties of (3-methoxy-3-oxoprop-1-en-2-yl) 2-methyl-3-phosphonooxyprop-2-enoate?
(3-methoxy-3-oxoprop-1-en-2-yl) 2-methyl-3-phosphonooxyprop-2-enoate has a molecular weight of 266.14 g/mol, XLogP of 0.23, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methoxy-3-oxoprop-1-en-2-yl) 2-methyl-3-phosphonooxyprop-2-enoate is sourced from PubChem (CID 174767724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).