6-(prop-2-enoxymethyl)oxan-2-one

C9H14O3 — CID 23093208

IUPAC6-(prop-2-enoxymethyl)oxan-2-one
SMILESC=CCOCC1CCCC(=O)O1
InChIInChI=1S/C9H14O3/c1-2-6-11-7-8-4-3-5-9(10)12-8/h2,8H,1,3-7H2
InChIKeyISJMNDGEAYPBSH-UHFFFAOYSA-N
MW170.21 g/mol
LogP1.28
Rot. Bonds4

About 6-(prop-2-enoxymethyl)oxan-2-one

6-(prop-2-enoxymethyl)oxan-2-one (PubChem CID 23093208) has the molecular formula C9H14O3 and a molecular weight of 170.21 g/mol. Its IUPAC name is 6-(prop-2-enoxymethyl)oxan-2-one.

Molecular Properties

Compound Name6-(prop-2-enoxymethyl)oxan-2-one
PubChem CID23093208
Molecular FormulaC9H14O3
Molecular Weight170.21 g/mol
Exact Mass170.09
IUPAC Name6-(prop-2-enoxymethyl)oxan-2-one
SMILESC=CCOCC1CCCC(=O)O1
InChIInChI=1S/C9H14O3/c1-2-6-11-7-8-4-3-5-9(10)12-8/h2,8H,1,3-7H2
InChIKeyISJMNDGEAYPBSH-UHFFFAOYSA-N
XLogP1.28
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.21
LogP ≤ 51.28
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 6-(prop-2-enoxymethyl)oxan-2-one?
The IUPAC name of 6-(prop-2-enoxymethyl)oxan-2-one (CID 23093208) is 6-(prop-2-enoxymethyl)oxan-2-one.
What is the SMILES notation for 6-(prop-2-enoxymethyl)oxan-2-one?
The canonical SMILES for 6-(prop-2-enoxymethyl)oxan-2-one is C=CCOCC1CCCC(=O)O1.
What is the InChIKey of 6-(prop-2-enoxymethyl)oxan-2-one?
The InChIKey is ISJMNDGEAYPBSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O3/c1-2-6-11-7-8-4-3-5-9(10)12-8/h2,8H,1,3-7H2.
What are the key properties of 6-(prop-2-enoxymethyl)oxan-2-one?
6-(prop-2-enoxymethyl)oxan-2-one has a molecular weight of 170.21 g/mol, XLogP of 1.28, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(prop-2-enoxymethyl)oxan-2-one is sourced from PubChem (CID 23093208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).