methyl (2E)-2-(prop-2-enoyloxymethylidene)butanoate

C9H12O4 — CID 141179196

IUPACmethyl (2E)-2-(prop-2-enoyloxymethylidene)butanoate
SMILESC=CC(=O)O/C=C(\CC)C(=O)OC
InChIInChI=1S/C9H12O4/c1-4-7(9(11)12-3)6-13-8(10)5-2/h5-6H,2,4H2,1,3H3/b7-6+
InChIKeyJNWPUZVJAQNJAJ-VOTSOKGWSA-N
MW184.19 g/mol
LogP1.18
Rot. Bonds4

About methyl (2E)-2-(prop-2-enoyloxymethylidene)butanoate

methyl (2E)-2-(prop-2-enoyloxymethylidene)butanoate (PubChem CID 141179196) has the molecular formula C9H12O4 and a molecular weight of 184.19 g/mol. Its IUPAC name is methyl (2E)-2-(prop-2-enoyloxymethylidene)butanoate.

Molecular Properties

Compound Namemethyl (2E)-2-(prop-2-enoyloxymethylidene)butanoate
PubChem CID141179196
Molecular FormulaC9H12O4
Molecular Weight184.19 g/mol
Exact Mass184.07
IUPAC Namemethyl (2E)-2-(prop-2-enoyloxymethylidene)butanoate
SMILESC=CC(=O)O/C=C(\CC)C(=O)OC
InChIInChI=1S/C9H12O4/c1-4-7(9(11)12-3)6-13-8(10)5-2/h5-6H,2,4H2,1,3H3/b7-6+
InChIKeyJNWPUZVJAQNJAJ-VOTSOKGWSA-N
XLogP1.18
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.19
LogP ≤ 51.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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
4-O-ethyl 1-O-methyl (E)-2-ethylbut-2-enedioate
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[(E)-2-methoxycarbonylbut-2-enyl] (E)-2-ethylbut-2-enoate
CID 59775571
methyl 2-methyl-3-prop-2-enoyloxyhept-2-enoate
CID 174418180
(E)-3-methoxycarbonyl-2-prop-2-enoyloxypent-2-enoic acid
CID 175234887
propyl 2-hydroxy-3-prop-2-enoyloxyprop-2-enoate
CID 141320974
methyl (2Z)-2-(dimethylaminomethylidene)butanoate
CID 118430664
methoxymethane;methyl 2-oxobut-3-enoate;propane
CID 178123671
formaldehyde;bis(methyl prop-2-enoate)
CID 174834920
2-(2-methylprop-2-enoyloxy)-3-prop-2-enoyloxyprop-2-enoic acid
CID 154089155
methyl 4-ethoxy-2-ethylbut-2-enoate
CID 77100412
ethyl(dimethyl)stannane;methyl prop-2-enoate
CID 174264284

Frequently Asked Questions

What is the IUPAC name of methyl (2E)-2-(prop-2-enoyloxymethylidene)butanoate?
The IUPAC name of methyl (2E)-2-(prop-2-enoyloxymethylidene)butanoate (CID 141179196) is methyl (2E)-2-(prop-2-enoyloxymethylidene)butanoate.
What is the SMILES notation for methyl (2E)-2-(prop-2-enoyloxymethylidene)butanoate?
The canonical SMILES for methyl (2E)-2-(prop-2-enoyloxymethylidene)butanoate is C=CC(=O)O/C=C(\CC)C(=O)OC.
What is the InChIKey of methyl (2E)-2-(prop-2-enoyloxymethylidene)butanoate?
The InChIKey is JNWPUZVJAQNJAJ-VOTSOKGWSA-N. The full InChI is InChI=1S/C9H12O4/c1-4-7(9(11)12-3)6-13-8(10)5-2/h5-6H,2,4H2,1,3H3/b7-6+.
What are the key properties of methyl (2E)-2-(prop-2-enoyloxymethylidene)butanoate?
methyl (2E)-2-(prop-2-enoyloxymethylidene)butanoate has a molecular weight of 184.19 g/mol, XLogP of 1.18, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2E)-2-(prop-2-enoyloxymethylidene)butanoate is sourced from PubChem (CID 141179196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).