(E)-3-methoxycarbonyl-2-prop-2-enoyloxypent-2-enoic acid

C10H12O6 — CID 175234887

IUPAC(E)-3-methoxycarbonyl-2-prop-2-enoyloxypent-2-enoic acid
SMILESC=CC(=O)O/C(C(=O)O)=C(\CC)C(=O)OC
InChIInChI=1S/C10H12O6/c1-4-6(10(14)15-3)8(9(12)13)16-7(11)5-2/h5H,2,4H2,1,3H3,(H,12,13)/b8-6+
InChIKeyTZPRHBBRSCNOND-SOFGYWHQSA-N
MW228.20 g/mol
LogP0.64
Rot. Bonds5

About (E)-3-methoxycarbonyl-2-prop-2-enoyloxypent-2-enoic acid

(E)-3-methoxycarbonyl-2-prop-2-enoyloxypent-2-enoic acid (PubChem CID 175234887) has the molecular formula C10H12O6 and a molecular weight of 228.20 g/mol. Its IUPAC name is (E)-3-methoxycarbonyl-2-prop-2-enoyloxypent-2-enoic acid.

Molecular Properties

Compound Name(E)-3-methoxycarbonyl-2-prop-2-enoyloxypent-2-enoic acid
PubChem CID175234887
Molecular FormulaC10H12O6
Molecular Weight228.20 g/mol
Exact Mass228.06
IUPAC Name(E)-3-methoxycarbonyl-2-prop-2-enoyloxypent-2-enoic acid
SMILESC=CC(=O)O/C(C(=O)O)=C(\CC)C(=O)OC
InChIInChI=1S/C10H12O6/c1-4-6(10(14)15-3)8(9(12)13)16-7(11)5-2/h5H,2,4H2,1,3H3,(H,12,13)/b8-6+
InChIKeyTZPRHBBRSCNOND-SOFGYWHQSA-N
XLogP0.64
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.20
LogP ≤ 50.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

bis(methyl prop-2-enoate);propane
CID 160610529
pentakis(ethyl prop-2-enoate);heptakis(methyl 2-methylprop-2-enoate);heptakis(2-methylprop-2-enoic acid)
CID 173459467
methyl (2E)-2-(prop-2-enoyloxymethylidene)butanoate
CID 141179196
methyl 2-methyl-3-prop-2-enoyloxyhept-2-enoate
CID 174418180
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 5,5-dimethyl-2-prop-2-enoyloxyhex-2-enoate
CID 174805371
methoxymethane;methyl 2-oxobut-3-enoate;propane
CID 178123671
2,3-diethylbut-2-enedioic acid;2-methylbuta-1,3-diene
CID 173437307
sodium;hydride;1-O-methyl 3-O-prop-2-enoyl propanedioate
CID 174802772
butane;prop-2-enoyl 2-methylprop-2-enoate
CID 174895083
azane;1-O-methyl 4-O-prop-2-enoyl butanedioate
CID 174803065

Frequently Asked Questions

What is the IUPAC name of (E)-3-methoxycarbonyl-2-prop-2-enoyloxypent-2-enoic acid?
The IUPAC name of (E)-3-methoxycarbonyl-2-prop-2-enoyloxypent-2-enoic acid (CID 175234887) is (E)-3-methoxycarbonyl-2-prop-2-enoyloxypent-2-enoic acid.
What is the SMILES notation for (E)-3-methoxycarbonyl-2-prop-2-enoyloxypent-2-enoic acid?
The canonical SMILES for (E)-3-methoxycarbonyl-2-prop-2-enoyloxypent-2-enoic acid is C=CC(=O)O/C(C(=O)O)=C(\CC)C(=O)OC.
What is the InChIKey of (E)-3-methoxycarbonyl-2-prop-2-enoyloxypent-2-enoic acid?
The InChIKey is TZPRHBBRSCNOND-SOFGYWHQSA-N. The full InChI is InChI=1S/C10H12O6/c1-4-6(10(14)15-3)8(9(12)13)16-7(11)5-2/h5H,2,4H2,1,3H3,(H,12,13)/b8-6+.
What are the key properties of (E)-3-methoxycarbonyl-2-prop-2-enoyloxypent-2-enoic acid?
(E)-3-methoxycarbonyl-2-prop-2-enoyloxypent-2-enoic acid has a molecular weight of 228.20 g/mol, XLogP of 0.64, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-methoxycarbonyl-2-prop-2-enoyloxypent-2-enoic acid is sourced from PubChem (CID 175234887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).