methyl 2-pent-4-enoxypropanoate

C9H16O3 — CID 79115011

IUPACmethyl 2-pent-4-enoxypropanoate
SMILESC=CCCCOC(C)C(=O)OC
InChIInChI=1S/C9H16O3/c1-4-5-6-7-12-8(2)9(10)11-3/h4,8H,1,5-7H2,2-3H3
InChIKeyJDUNJTQHZNNIHL-UHFFFAOYSA-N
MW172.22 g/mol
LogP1.53
Rot. Bonds6

About methyl 2-pent-4-enoxypropanoate

methyl 2-pent-4-enoxypropanoate (PubChem CID 79115011) has the molecular formula C9H16O3 and a molecular weight of 172.22 g/mol. Its IUPAC name is methyl 2-pent-4-enoxypropanoate.

Molecular Properties

Compound Namemethyl 2-pent-4-enoxypropanoate
PubChem CID79115011
Molecular FormulaC9H16O3
Molecular Weight172.22 g/mol
Exact Mass172.11
IUPAC Namemethyl 2-pent-4-enoxypropanoate
SMILESC=CCCCOC(C)C(=O)OC
InChIInChI=1S/C9H16O3/c1-4-5-6-7-12-8(2)9(10)11-3/h4,8H,1,5-7H2,2-3H3
InChIKeyJDUNJTQHZNNIHL-UHFFFAOYSA-N
XLogP1.53
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.22
LogP ≤ 51.53
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'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-pent-4-enoxypropanoate?
The IUPAC name of methyl 2-pent-4-enoxypropanoate (CID 79115011) is methyl 2-pent-4-enoxypropanoate.
What is the SMILES notation for methyl 2-pent-4-enoxypropanoate?
The canonical SMILES for methyl 2-pent-4-enoxypropanoate is C=CCCCOC(C)C(=O)OC.
What is the InChIKey of methyl 2-pent-4-enoxypropanoate?
The InChIKey is JDUNJTQHZNNIHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O3/c1-4-5-6-7-12-8(2)9(10)11-3/h4,8H,1,5-7H2,2-3H3.
What are the key properties of methyl 2-pent-4-enoxypropanoate?
methyl 2-pent-4-enoxypropanoate has a molecular weight of 172.22 g/mol, XLogP of 1.53, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-pent-4-enoxypropanoate is sourced from PubChem (CID 79115011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).