(3-methoxy-3-oxoprop-1-en-2-yl) 2-methylprop-2-enoate;methyl prop-2-enoate

C12H16O6 — CID 174822092

IUPAC(3-methoxy-3-oxoprop-1-en-2-yl) 2-methylprop-2-enoate;methyl prop-2-enoate
SMILESC=C(C)C(=O)OC(=C)C(=O)OC.C=CC(=O)OC
InChIInChI=1S/C8H10O4.C4H6O2/c1-5(2)7(9)12-6(3)8(10)11-4;1-3-4(5)6-2/h1,3H2,2,4H3;3H,1H2,2H3
InChIKeyAKMFKLZMPIGODI-UHFFFAOYSA-N
MW256.25 g/mol
LogP1.14
Rot. Bonds4

About (3-methoxy-3-oxoprop-1-en-2-yl) 2-methylprop-2-enoate;methyl prop-2-enoate

(3-methoxy-3-oxoprop-1-en-2-yl) 2-methylprop-2-enoate;methyl prop-2-enoate (PubChem CID 174822092) has the molecular formula C12H16O6 and a molecular weight of 256.25 g/mol. Its IUPAC name is (3-methoxy-3-oxoprop-1-en-2-yl) 2-methylprop-2-enoate;methyl prop-2-enoate.

Molecular Properties

Compound Name(3-methoxy-3-oxoprop-1-en-2-yl) 2-methylprop-2-enoate;methyl prop-2-enoate
PubChem CID174822092
Molecular FormulaC12H16O6
Molecular Weight256.25 g/mol
Exact Mass256.09
IUPAC Name(3-methoxy-3-oxoprop-1-en-2-yl) 2-methylprop-2-enoate;methyl prop-2-enoate
SMILESC=C(C)C(=O)OC(=C)C(=O)OC.C=CC(=O)OC
InChIInChI=1S/C8H10O4.C4H6O2/c1-5(2)7(9)12-6(3)8(10)11-4;1-3-4(5)6-2/h1,3H2,2,4H3;3H,1H2,2H3
InChIKeyAKMFKLZMPIGODI-UHFFFAOYSA-N
XLogP1.14
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.25
LogP ≤ 51.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

methane;(3-methoxy-3-oxoprop-1-en-2-yl) 2-methylprop-2-enoate
CID 174791686
azane;methyl 2-methylprop-2-enoate;methyl prop-2-enoate;2-methylprop-2-enoic acid
CID 173410542
methyl 2-hydroxyprop-2-enoate;methyl 2-methylprop-2-enoate;methyl prop-2-enoate
CID 174692194
methyl prop-2-enoate;propan-2-yl 2-methylprop-2-enoate
CID 174883570
prop-2-enoyl 2-methylprop-2-enoate;zinc
CID 146295420
formaldehyde;bis(methyl prop-2-enoate)
CID 174834920
(3-methoxy-3-oxoprop-1-en-2-yl) 2-methylprop-2-enoate;[(1S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl] prop-2-enoate
CID 174847929
butane;prop-2-enoyl 2-methylprop-2-enoate
CID 174895083
2-methylbuta-1,3-diene;2-methylprop-2-enoyl 2-methylprop-2-enoate
CID 87864709
2-hydroxypropyl 2-methylprop-2-enoate;methyl prop-2-enoate
CID 174853602
methyl prop-2-enoate;1,2,2-trifluoroethyl 2-methylprop-2-enoate
CID 174811484
N-methylmethanamine;methyl prop-2-enoate
CID 160519545

Frequently Asked Questions

What is the IUPAC name of (3-methoxy-3-oxoprop-1-en-2-yl) 2-methylprop-2-enoate;methyl prop-2-enoate?
The IUPAC name of (3-methoxy-3-oxoprop-1-en-2-yl) 2-methylprop-2-enoate;methyl prop-2-enoate (CID 174822092) is (3-methoxy-3-oxoprop-1-en-2-yl) 2-methylprop-2-enoate;methyl prop-2-enoate.
What is the SMILES notation for (3-methoxy-3-oxoprop-1-en-2-yl) 2-methylprop-2-enoate;methyl prop-2-enoate?
The canonical SMILES for (3-methoxy-3-oxoprop-1-en-2-yl) 2-methylprop-2-enoate;methyl prop-2-enoate is C=C(C)C(=O)OC(=C)C(=O)OC.C=CC(=O)OC.
What is the InChIKey of (3-methoxy-3-oxoprop-1-en-2-yl) 2-methylprop-2-enoate;methyl prop-2-enoate?
The InChIKey is AKMFKLZMPIGODI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10O4.C4H6O2/c1-5(2)7(9)12-6(3)8(10)11-4;1-3-4(5)6-2/h1,3H2,2,4H3;3H,1H2,2H3.
What are the key properties of (3-methoxy-3-oxoprop-1-en-2-yl) 2-methylprop-2-enoate;methyl prop-2-enoate?
(3-methoxy-3-oxoprop-1-en-2-yl) 2-methylprop-2-enoate;methyl prop-2-enoate has a molecular weight of 256.25 g/mol, XLogP of 1.14, 4 rotatable bonds, 0 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-methylprop-2-enoate;methyl prop-2-enoate is sourced from PubChem (CID 174822092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).