methyl 2-(prop-2-enoxymethyl)but-2-enoate

C9H14O3 — CID 156786172

IUPACmethyl 2-(prop-2-enoxymethyl)but-2-enoate
SMILESC=CCOCC(=CC)C(=O)OC
InChIInChI=1S/C9H14O3/c1-4-6-12-7-8(5-2)9(10)11-3/h4-5H,1,6-7H2,2-3H3
InChIKeyYEGSTWPDGOLWDJ-UHFFFAOYSA-N
MW170.21 g/mol
LogP1.31
Rot. Bonds5

About methyl 2-(prop-2-enoxymethyl)but-2-enoate

methyl 2-(prop-2-enoxymethyl)but-2-enoate (PubChem CID 156786172) has the molecular formula C9H14O3 and a molecular weight of 170.21 g/mol. Its IUPAC name is methyl 2-(prop-2-enoxymethyl)but-2-enoate.

Molecular Properties

Compound Namemethyl 2-(prop-2-enoxymethyl)but-2-enoate
PubChem CID156786172
Molecular FormulaC9H14O3
Molecular Weight170.21 g/mol
Exact Mass170.09
IUPAC Namemethyl 2-(prop-2-enoxymethyl)but-2-enoate
SMILESC=CCOCC(=CC)C(=O)OC
InChIInChI=1S/C9H14O3/c1-4-6-12-7-8(5-2)9(10)11-3/h4-5H,1,6-7H2,2-3H3
InChIKeyYEGSTWPDGOLWDJ-UHFFFAOYSA-N
XLogP1.31
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.21
LogP ≤ 51.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

methyl (E)-2-[(2-methylpropan-2-yl)oxymethyl]but-2-enoate
CID 11116752
2-prop-2-enoxyacetate
CID 19028340
methyl (E)-2-(hydroxymethyl)but-2-enoate
CID 14564319
[(E)-2-methoxycarbonylbut-2-enyl] (E)-2-ethylbut-2-enoate
CID 59775571
carbonic acid;prop-1-ene;3-prop-2-enoxyprop-1-ene
CID 87667724
methyl 2-(2-aminoethyl)but-2-enoate
CID 57312138
azane;methyl 2-ethylidenepentanoate
CID 175242663
methyl 4-amino-2-ethylidenepentanoate
CID 174726173
methyl 2-prop-2-enylhex-2-enoate
CID 174771854
methyl 3-methyl-5-prop-2-enoxy-2-prop-2-enylpent-2-enoate
CID 174791611
methyl 2-methyl-4-pent-4-enoxybut-2-enoate
CID 79114847
tris(prop-1-ene);3-prop-2-enoxyprop-1-ene
CID 175414947

Frequently Asked Questions

What is the IUPAC name of methyl 2-(prop-2-enoxymethyl)but-2-enoate?
The IUPAC name of methyl 2-(prop-2-enoxymethyl)but-2-enoate (CID 156786172) is methyl 2-(prop-2-enoxymethyl)but-2-enoate.
What is the SMILES notation for methyl 2-(prop-2-enoxymethyl)but-2-enoate?
The canonical SMILES for methyl 2-(prop-2-enoxymethyl)but-2-enoate is C=CCOCC(=CC)C(=O)OC.
What is the InChIKey of methyl 2-(prop-2-enoxymethyl)but-2-enoate?
The InChIKey is YEGSTWPDGOLWDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O3/c1-4-6-12-7-8(5-2)9(10)11-3/h4-5H,1,6-7H2,2-3H3.
What are the key properties of methyl 2-(prop-2-enoxymethyl)but-2-enoate?
methyl 2-(prop-2-enoxymethyl)but-2-enoate has a molecular weight of 170.21 g/mol, XLogP of 1.31, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(prop-2-enoxymethyl)but-2-enoate is sourced from PubChem (CID 156786172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).