(2-acetyloxy-3-prop-2-enoxypropyl) acetate

C10H16O5 — CID 3048391

IUPAC(2-acetyloxy-3-prop-2-enoxypropyl) acetate
SMILESC=CCOCC(COC(C)=O)OC(C)=O
InChIInChI=1S/C10H16O5/c1-4-5-13-6-10(15-9(3)12)7-14-8(2)11/h4,10H,1,5-7H2,2-3H3
InChIKeyYOHMQBXKTUQPDM-UHFFFAOYSA-N
MW216.23 g/mol
LogP0.68
Rot. Bonds7

About (2-acetyloxy-3-prop-2-enoxypropyl) acetate

(2-acetyloxy-3-prop-2-enoxypropyl) acetate (PubChem CID 3048391) has the molecular formula C10H16O5 and a molecular weight of 216.23 g/mol. Its IUPAC name is (2-acetyloxy-3-prop-2-enoxypropyl) acetate.

Molecular Properties

Compound Name(2-acetyloxy-3-prop-2-enoxypropyl) acetate
PubChem CID3048391
Molecular FormulaC10H16O5
Molecular Weight216.23 g/mol
Exact Mass216.10
IUPAC Name(2-acetyloxy-3-prop-2-enoxypropyl) acetate
SMILESC=CCOCC(COC(C)=O)OC(C)=O
InChIInChI=1S/C10H16O5/c1-4-5-13-6-10(15-9(3)12)7-14-8(2)11/h4,10H,1,5-7H2,2-3H3
InChIKeyYOHMQBXKTUQPDM-UHFFFAOYSA-N
XLogP0.68
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.23
LogP ≤ 50.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 (2-acetyloxy-3-prop-2-enoxypropyl) acetate?
The IUPAC name of (2-acetyloxy-3-prop-2-enoxypropyl) acetate (CID 3048391) is (2-acetyloxy-3-prop-2-enoxypropyl) acetate.
What is the SMILES notation for (2-acetyloxy-3-prop-2-enoxypropyl) acetate?
The canonical SMILES for (2-acetyloxy-3-prop-2-enoxypropyl) acetate is C=CCOCC(COC(C)=O)OC(C)=O.
What is the InChIKey of (2-acetyloxy-3-prop-2-enoxypropyl) acetate?
The InChIKey is YOHMQBXKTUQPDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16O5/c1-4-5-13-6-10(15-9(3)12)7-14-8(2)11/h4,10H,1,5-7H2,2-3H3.
What are the key properties of (2-acetyloxy-3-prop-2-enoxypropyl) acetate?
(2-acetyloxy-3-prop-2-enoxypropyl) acetate has a molecular weight of 216.23 g/mol, XLogP of 0.68, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-acetyloxy-3-prop-2-enoxypropyl) acetate is sourced from PubChem (CID 3048391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).