(2R,3S)-3-but-3-enoxy-2-(prop-2-enoxymethyl)oxane

C13H22O3 — CID 10537245

IUPAC(2R,3S)-3-but-3-enoxy-2-(prop-2-enoxymethyl)oxane
SMILESC=CCCO[C@H]1CCCO[C@@H]1COCC=C
InChIInChI=1S/C13H22O3/c1-3-5-9-15-12-7-6-10-16-13(12)11-14-8-4-2/h3-4,12-13H,1-2,5-11H2/t12-,13+/m0/s1
InChIKeyPXBGTCDJPCRBBA-QWHCGFSZSA-N
MW226.32 g/mol
LogP2.33
Rot. Bonds8

About (2R,3S)-3-but-3-enoxy-2-(prop-2-enoxymethyl)oxane

(2R,3S)-3-but-3-enoxy-2-(prop-2-enoxymethyl)oxane (PubChem CID 10537245) has the molecular formula C13H22O3 and a molecular weight of 226.32 g/mol. Its IUPAC name is (2R,3S)-3-but-3-enoxy-2-(prop-2-enoxymethyl)oxane.

Molecular Properties

Compound Name(2R,3S)-3-but-3-enoxy-2-(prop-2-enoxymethyl)oxane
PubChem CID10537245
Molecular FormulaC13H22O3
Molecular Weight226.32 g/mol
Exact Mass226.16
IUPAC Name(2R,3S)-3-but-3-enoxy-2-(prop-2-enoxymethyl)oxane
SMILESC=CCCO[C@H]1CCCO[C@@H]1COCC=C
InChIInChI=1S/C13H22O3/c1-3-5-9-15-12-7-6-10-16-13(12)11-14-8-4-2/h3-4,12-13H,1-2,5-11H2/t12-,13+/m0/s1
InChIKeyPXBGTCDJPCRBBA-QWHCGFSZSA-N
XLogP2.33
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.32
LogP ≤ 52.33
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 (2R,3S)-3-but-3-enoxy-2-(prop-2-enoxymethyl)oxane?
The IUPAC name of (2R,3S)-3-but-3-enoxy-2-(prop-2-enoxymethyl)oxane (CID 10537245) is (2R,3S)-3-but-3-enoxy-2-(prop-2-enoxymethyl)oxane.
What is the SMILES notation for (2R,3S)-3-but-3-enoxy-2-(prop-2-enoxymethyl)oxane?
The canonical SMILES for (2R,3S)-3-but-3-enoxy-2-(prop-2-enoxymethyl)oxane is C=CCCO[C@H]1CCCO[C@@H]1COCC=C.
What is the InChIKey of (2R,3S)-3-but-3-enoxy-2-(prop-2-enoxymethyl)oxane?
The InChIKey is PXBGTCDJPCRBBA-QWHCGFSZSA-N. The full InChI is InChI=1S/C13H22O3/c1-3-5-9-15-12-7-6-10-16-13(12)11-14-8-4-2/h3-4,12-13H,1-2,5-11H2/t12-,13+/m0/s1.
What are the key properties of (2R,3S)-3-but-3-enoxy-2-(prop-2-enoxymethyl)oxane?
(2R,3S)-3-but-3-enoxy-2-(prop-2-enoxymethyl)oxane has a molecular weight of 226.32 g/mol, XLogP of 2.33, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-3-but-3-enoxy-2-(prop-2-enoxymethyl)oxane is sourced from PubChem (CID 10537245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).