(4R)-4-[(E)-but-1-enyl]-2,2-dimethyl-4-prop-2-enyl-1,3-dioxan-5-one

C13H20O3 — CID 102577234

IUPAC(4R)-4-[(E)-but-1-enyl]-2,2-dimethyl-4-prop-2-enyl-1,3-dioxan-5-one
SMILESC=CC[C@]1(/C=C/CC)OC(C)(C)OCC1=O
InChIInChI=1S/C13H20O3/c1-5-7-9-13(8-6-2)11(14)10-15-12(3,4)16-13/h6-7,9H,2,5,8,10H2,1,3-4H3/b9-7+/t13-/m1/s1
InChIKeyDRZNMOPKBCLPDT-BUUCAEBMSA-N
MW224.30 g/mol
LogP2.62
Rot. Bonds4

About (4R)-4-[(E)-but-1-enyl]-2,2-dimethyl-4-prop-2-enyl-1,3-dioxan-5-one

(4R)-4-[(E)-but-1-enyl]-2,2-dimethyl-4-prop-2-enyl-1,3-dioxan-5-one (PubChem CID 102577234) has the molecular formula C13H20O3 and a molecular weight of 224.30 g/mol. Its IUPAC name is (4R)-4-[(E)-but-1-enyl]-2,2-dimethyl-4-prop-2-enyl-1,3-dioxan-5-one.

Molecular Properties

Compound Name(4R)-4-[(E)-but-1-enyl]-2,2-dimethyl-4-prop-2-enyl-1,3-dioxan-5-one
PubChem CID102577234
Molecular FormulaC13H20O3
Molecular Weight224.30 g/mol
Exact Mass224.14
IUPAC Name(4R)-4-[(E)-but-1-enyl]-2,2-dimethyl-4-prop-2-enyl-1,3-dioxan-5-one
SMILESC=CC[C@]1(/C=C/CC)OC(C)(C)OCC1=O
InChIInChI=1S/C13H20O3/c1-5-7-9-13(8-6-2)11(14)10-15-12(3,4)16-13/h6-7,9H,2,5,8,10H2,1,3-4H3/b9-7+/t13-/m1/s1
InChIKeyDRZNMOPKBCLPDT-BUUCAEBMSA-N
XLogP2.62
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.30
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 (4R)-4-[(E)-but-1-enyl]-2,2-dimethyl-4-prop-2-enyl-1,3-dioxan-5-one?
The IUPAC name of (4R)-4-[(E)-but-1-enyl]-2,2-dimethyl-4-prop-2-enyl-1,3-dioxan-5-one (CID 102577234) is (4R)-4-[(E)-but-1-enyl]-2,2-dimethyl-4-prop-2-enyl-1,3-dioxan-5-one.
What is the SMILES notation for (4R)-4-[(E)-but-1-enyl]-2,2-dimethyl-4-prop-2-enyl-1,3-dioxan-5-one?
The canonical SMILES for (4R)-4-[(E)-but-1-enyl]-2,2-dimethyl-4-prop-2-enyl-1,3-dioxan-5-one is C=CC[C@]1(/C=C/CC)OC(C)(C)OCC1=O.
What is the InChIKey of (4R)-4-[(E)-but-1-enyl]-2,2-dimethyl-4-prop-2-enyl-1,3-dioxan-5-one?
The InChIKey is DRZNMOPKBCLPDT-BUUCAEBMSA-N. The full InChI is InChI=1S/C13H20O3/c1-5-7-9-13(8-6-2)11(14)10-15-12(3,4)16-13/h6-7,9H,2,5,8,10H2,1,3-4H3/b9-7+/t13-/m1/s1.
What are the key properties of (4R)-4-[(E)-but-1-enyl]-2,2-dimethyl-4-prop-2-enyl-1,3-dioxan-5-one?
(4R)-4-[(E)-but-1-enyl]-2,2-dimethyl-4-prop-2-enyl-1,3-dioxan-5-one has a molecular weight of 224.30 g/mol, XLogP of 2.62, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-[(E)-but-1-enyl]-2,2-dimethyl-4-prop-2-enyl-1,3-dioxan-5-one is sourced from PubChem (CID 102577234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).