1-[(4S,5S)-2,2,5-trimethyl-5-(2-methylprop-1-enyl)-1,3-dioxolan-4-yl]propan-1-one

C13H22O3 — CID 118012900

IUPAC1-[(4S,5S)-2,2,5-trimethyl-5-(2-methylprop-1-enyl)-1,3-dioxolan-4-yl]propan-1-one
SMILESCCC(=O)[C@H]1OC(C)(C)O[C@@]1(C)C=C(C)C
InChIInChI=1S/C13H22O3/c1-7-10(14)11-13(6,8-9(2)3)16-12(4,5)15-11/h8,11H,7H2,1-6H3/t11-,13+/m1/s1
InChIKeyZIICJCCOCXEKFD-YPMHNXCESA-N
MW226.32 g/mol
LogP2.84
Rot. Bonds3

About 1-[(4S,5S)-2,2,5-trimethyl-5-(2-methylprop-1-enyl)-1,3-dioxolan-4-yl]propan-1-one

1-[(4S,5S)-2,2,5-trimethyl-5-(2-methylprop-1-enyl)-1,3-dioxolan-4-yl]propan-1-one (PubChem CID 118012900) has the molecular formula C13H22O3 and a molecular weight of 226.32 g/mol. Its IUPAC name is 1-[(4S,5S)-2,2,5-trimethyl-5-(2-methylprop-1-enyl)-1,3-dioxolan-4-yl]propan-1-one.

Molecular Properties

Compound Name1-[(4S,5S)-2,2,5-trimethyl-5-(2-methylprop-1-enyl)-1,3-dioxolan-4-yl]propan-1-one
PubChem CID118012900
Molecular FormulaC13H22O3
Molecular Weight226.32 g/mol
Exact Mass226.16
IUPAC Name1-[(4S,5S)-2,2,5-trimethyl-5-(2-methylprop-1-enyl)-1,3-dioxolan-4-yl]propan-1-one
SMILESCCC(=O)[C@H]1OC(C)(C)O[C@@]1(C)C=C(C)C
InChIInChI=1S/C13H22O3/c1-7-10(14)11-13(6,8-9(2)3)16-12(4,5)15-11/h8,11H,7H2,1-6H3/t11-,13+/m1/s1
InChIKeyZIICJCCOCXEKFD-YPMHNXCESA-N
XLogP2.84
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.32
LogP ≤ 52.84
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 1-[(4S,5S)-2,2,5-trimethyl-5-(2-methylprop-1-enyl)-1,3-dioxolan-4-yl]propan-1-one?
The IUPAC name of 1-[(4S,5S)-2,2,5-trimethyl-5-(2-methylprop-1-enyl)-1,3-dioxolan-4-yl]propan-1-one (CID 118012900) is 1-[(4S,5S)-2,2,5-trimethyl-5-(2-methylprop-1-enyl)-1,3-dioxolan-4-yl]propan-1-one.
What is the SMILES notation for 1-[(4S,5S)-2,2,5-trimethyl-5-(2-methylprop-1-enyl)-1,3-dioxolan-4-yl]propan-1-one?
The canonical SMILES for 1-[(4S,5S)-2,2,5-trimethyl-5-(2-methylprop-1-enyl)-1,3-dioxolan-4-yl]propan-1-one is CCC(=O)[C@H]1OC(C)(C)O[C@@]1(C)C=C(C)C.
What is the InChIKey of 1-[(4S,5S)-2,2,5-trimethyl-5-(2-methylprop-1-enyl)-1,3-dioxolan-4-yl]propan-1-one?
The InChIKey is ZIICJCCOCXEKFD-YPMHNXCESA-N. The full InChI is InChI=1S/C13H22O3/c1-7-10(14)11-13(6,8-9(2)3)16-12(4,5)15-11/h8,11H,7H2,1-6H3/t11-,13+/m1/s1.
What are the key properties of 1-[(4S,5S)-2,2,5-trimethyl-5-(2-methylprop-1-enyl)-1,3-dioxolan-4-yl]propan-1-one?
1-[(4S,5S)-2,2,5-trimethyl-5-(2-methylprop-1-enyl)-1,3-dioxolan-4-yl]propan-1-one has a molecular weight of 226.32 g/mol, XLogP of 2.84, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4S,5S)-2,2,5-trimethyl-5-(2-methylprop-1-enyl)-1,3-dioxolan-4-yl]propan-1-one is sourced from PubChem (CID 118012900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).