1-(oxolan-3-yl)-2-prop-2-enoxyethanone

C9H14O3 — CID 104751923

IUPAC1-(oxolan-3-yl)-2-prop-2-enoxyethanone
SMILESC=CCOCC(=O)C1CCOC1
InChIInChI=1S/C9H14O3/c1-2-4-11-7-9(10)8-3-5-12-6-8/h2,8H,1,3-7H2
InChIKeyVDACOZNAMAWGSB-UHFFFAOYSA-N
MW170.21 g/mol
LogP0.79
Rot. Bonds5

About 1-(oxolan-3-yl)-2-prop-2-enoxyethanone

1-(oxolan-3-yl)-2-prop-2-enoxyethanone (PubChem CID 104751923) has the molecular formula C9H14O3 and a molecular weight of 170.21 g/mol. Its IUPAC name is 1-(oxolan-3-yl)-2-prop-2-enoxyethanone.

Molecular Properties

Compound Name1-(oxolan-3-yl)-2-prop-2-enoxyethanone
PubChem CID104751923
Molecular FormulaC9H14O3
Molecular Weight170.21 g/mol
Exact Mass170.09
IUPAC Name1-(oxolan-3-yl)-2-prop-2-enoxyethanone
SMILESC=CCOCC(=O)C1CCOC1
InChIInChI=1S/C9H14O3/c1-2-4-11-7-9(10)8-3-5-12-6-8/h2,8H,1,3-7H2
InChIKeyVDACOZNAMAWGSB-UHFFFAOYSA-N
XLogP0.79
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 ≤ 50.79
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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Related Compounds

2-But-3-enoxy-1-(oxolan-3-yl)ethanone
CID 104751966
2-[(E)-but-2-enoxy]-1-(oxolan-3-yl)ethanone
CID 104752057
1-(Oxolan-3-yl)-2-pent-4-enoxyethanone
CID 104752144

Frequently Asked Questions

What is the IUPAC name of 1-(oxolan-3-yl)-2-prop-2-enoxyethanone?
The IUPAC name of 1-(oxolan-3-yl)-2-prop-2-enoxyethanone (CID 104751923) is 1-(oxolan-3-yl)-2-prop-2-enoxyethanone.
What is the SMILES notation for 1-(oxolan-3-yl)-2-prop-2-enoxyethanone?
The canonical SMILES for 1-(oxolan-3-yl)-2-prop-2-enoxyethanone is C=CCOCC(=O)C1CCOC1.
What is the InChIKey of 1-(oxolan-3-yl)-2-prop-2-enoxyethanone?
The InChIKey is VDACOZNAMAWGSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O3/c1-2-4-11-7-9(10)8-3-5-12-6-8/h2,8H,1,3-7H2.
What are the key properties of 1-(oxolan-3-yl)-2-prop-2-enoxyethanone?
1-(oxolan-3-yl)-2-prop-2-enoxyethanone has a molecular weight of 170.21 g/mol, XLogP of 0.79, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(oxolan-3-yl)-2-prop-2-enoxyethanone is sourced from PubChem (CID 104751923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).