prop-2-enyl 3,4-dimethoxybutanoate

C9H16O4 — CID 87678917

IUPACprop-2-enyl 3,4-dimethoxybutanoate
SMILESC=CCOC(=O)CC(COC)OC
InChIInChI=1S/C9H16O4/c1-4-5-13-9(10)6-8(12-3)7-11-2/h4,8H,1,5-7H2,2-3H3
InChIKeyDUSFAZRDIBYPFV-UHFFFAOYSA-N
MW188.22 g/mol
LogP0.77
Rot. Bonds7

About prop-2-enyl 3,4-dimethoxybutanoate

prop-2-enyl 3,4-dimethoxybutanoate (PubChem CID 87678917) has the molecular formula C9H16O4 and a molecular weight of 188.22 g/mol. Its IUPAC name is prop-2-enyl 3,4-dimethoxybutanoate.

Molecular Properties

Compound Nameprop-2-enyl 3,4-dimethoxybutanoate
PubChem CID87678917
Molecular FormulaC9H16O4
Molecular Weight188.22 g/mol
Exact Mass188.10
IUPAC Nameprop-2-enyl 3,4-dimethoxybutanoate
SMILESC=CCOC(=O)CC(COC)OC
InChIInChI=1S/C9H16O4/c1-4-5-13-9(10)6-8(12-3)7-11-2/h4,8H,1,5-7H2,2-3H3
InChIKeyDUSFAZRDIBYPFV-UHFFFAOYSA-N
XLogP0.77
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.22
LogP ≤ 50.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of prop-2-enyl 3,4-dimethoxybutanoate?
The IUPAC name of prop-2-enyl 3,4-dimethoxybutanoate (CID 87678917) is prop-2-enyl 3,4-dimethoxybutanoate.
What is the SMILES notation for prop-2-enyl 3,4-dimethoxybutanoate?
The canonical SMILES for prop-2-enyl 3,4-dimethoxybutanoate is C=CCOC(=O)CC(COC)OC.
What is the InChIKey of prop-2-enyl 3,4-dimethoxybutanoate?
The InChIKey is DUSFAZRDIBYPFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O4/c1-4-5-13-9(10)6-8(12-3)7-11-2/h4,8H,1,5-7H2,2-3H3.
What are the key properties of prop-2-enyl 3,4-dimethoxybutanoate?
prop-2-enyl 3,4-dimethoxybutanoate has a molecular weight of 188.22 g/mol, XLogP of 0.77, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl 3,4-dimethoxybutanoate is sourced from PubChem (CID 87678917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).