prop-2-enoxymethyl 5-methoxy-2-methylidenehexanoate

C12H20O4 — CID 87095010

IUPACprop-2-enoxymethyl 5-methoxy-2-methylidenehexanoate
SMILESC=CCOCOC(=O)C(=C)CCC(C)OC
InChIInChI=1S/C12H20O4/c1-5-8-15-9-16-12(13)10(2)6-7-11(3)14-4/h5,11H,1-2,6-9H2,3-4H3
InChIKeyHVPRANCQBJFFLV-UHFFFAOYSA-N
MW228.29 g/mol
LogP2.06
Rot. Bonds9

About prop-2-enoxymethyl 5-methoxy-2-methylidenehexanoate

prop-2-enoxymethyl 5-methoxy-2-methylidenehexanoate (PubChem CID 87095010) has the molecular formula C12H20O4 and a molecular weight of 228.29 g/mol. Its IUPAC name is prop-2-enoxymethyl 5-methoxy-2-methylidenehexanoate.

Molecular Properties

Compound Nameprop-2-enoxymethyl 5-methoxy-2-methylidenehexanoate
PubChem CID87095010
Molecular FormulaC12H20O4
Molecular Weight228.29 g/mol
Exact Mass228.14
IUPAC Nameprop-2-enoxymethyl 5-methoxy-2-methylidenehexanoate
SMILESC=CCOCOC(=O)C(=C)CCC(C)OC
InChIInChI=1S/C12H20O4/c1-5-8-15-9-16-12(13)10(2)6-7-11(3)14-4/h5,11H,1-2,6-9H2,3-4H3
InChIKeyHVPRANCQBJFFLV-UHFFFAOYSA-N
XLogP2.06
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.29
LogP ≤ 52.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of prop-2-enoxymethyl 5-methoxy-2-methylidenehexanoate?
The IUPAC name of prop-2-enoxymethyl 5-methoxy-2-methylidenehexanoate (CID 87095010) is prop-2-enoxymethyl 5-methoxy-2-methylidenehexanoate.
What is the SMILES notation for prop-2-enoxymethyl 5-methoxy-2-methylidenehexanoate?
The canonical SMILES for prop-2-enoxymethyl 5-methoxy-2-methylidenehexanoate is C=CCOCOC(=O)C(=C)CCC(C)OC.
What is the InChIKey of prop-2-enoxymethyl 5-methoxy-2-methylidenehexanoate?
The InChIKey is HVPRANCQBJFFLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O4/c1-5-8-15-9-16-12(13)10(2)6-7-11(3)14-4/h5,11H,1-2,6-9H2,3-4H3.
What are the key properties of prop-2-enoxymethyl 5-methoxy-2-methylidenehexanoate?
prop-2-enoxymethyl 5-methoxy-2-methylidenehexanoate has a molecular weight of 228.29 g/mol, XLogP of 2.06, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enoxymethyl 5-methoxy-2-methylidenehexanoate is sourced from PubChem (CID 87095010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).