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

C12H20O3 — CID 121430252

IUPAC1-[(4S,5S)-2,2-dimethyl-5-(2-methylprop-1-enyl)-1,3-dioxolan-4-yl]propan-1-one
SMILESCCC(=O)[C@H]1OC(C)(C)O[C@H]1C=C(C)C
InChIInChI=1S/C12H20O3/c1-6-9(13)11-10(7-8(2)3)14-12(4,5)15-11/h7,10-11H,6H2,1-5H3/t10-,11+/m0/s1
InChIKeyFWVKENYTYQEWDD-WDEREUQCSA-N
MW212.29 g/mol
LogP2.45
Rot. Bonds3

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

1-[(4S,5S)-2,2-dimethyl-5-(2-methylprop-1-enyl)-1,3-dioxolan-4-yl]propan-1-one (PubChem CID 121430252) has the molecular formula C12H20O3 and a molecular weight of 212.29 g/mol. Its IUPAC name is 1-[(4S,5S)-2,2-dimethyl-5-(2-methylprop-1-enyl)-1,3-dioxolan-4-yl]propan-1-one.

Molecular Properties

Compound Name1-[(4S,5S)-2,2-dimethyl-5-(2-methylprop-1-enyl)-1,3-dioxolan-4-yl]propan-1-one
PubChem CID121430252
Molecular FormulaC12H20O3
Molecular Weight212.29 g/mol
Exact Mass212.14
IUPAC Name1-[(4S,5S)-2,2-dimethyl-5-(2-methylprop-1-enyl)-1,3-dioxolan-4-yl]propan-1-one
SMILESCCC(=O)[C@H]1OC(C)(C)O[C@H]1C=C(C)C
InChIInChI=1S/C12H20O3/c1-6-9(13)11-10(7-8(2)3)14-12(4,5)15-11/h7,10-11H,6H2,1-5H3/t10-,11+/m0/s1
InChIKeyFWVKENYTYQEWDD-WDEREUQCSA-N
XLogP2.45
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.29
LogP ≤ 52.45
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-dimethyl-5-(2-methylprop-1-enyl)-1,3-dioxolan-4-yl]propan-1-one?
The IUPAC name of 1-[(4S,5S)-2,2-dimethyl-5-(2-methylprop-1-enyl)-1,3-dioxolan-4-yl]propan-1-one (CID 121430252) is 1-[(4S,5S)-2,2-dimethyl-5-(2-methylprop-1-enyl)-1,3-dioxolan-4-yl]propan-1-one.
What is the SMILES notation for 1-[(4S,5S)-2,2-dimethyl-5-(2-methylprop-1-enyl)-1,3-dioxolan-4-yl]propan-1-one?
The canonical SMILES for 1-[(4S,5S)-2,2-dimethyl-5-(2-methylprop-1-enyl)-1,3-dioxolan-4-yl]propan-1-one is CCC(=O)[C@H]1OC(C)(C)O[C@H]1C=C(C)C.
What is the InChIKey of 1-[(4S,5S)-2,2-dimethyl-5-(2-methylprop-1-enyl)-1,3-dioxolan-4-yl]propan-1-one?
The InChIKey is FWVKENYTYQEWDD-WDEREUQCSA-N. The full InChI is InChI=1S/C12H20O3/c1-6-9(13)11-10(7-8(2)3)14-12(4,5)15-11/h7,10-11H,6H2,1-5H3/t10-,11+/m0/s1.
What are the key properties of 1-[(4S,5S)-2,2-dimethyl-5-(2-methylprop-1-enyl)-1,3-dioxolan-4-yl]propan-1-one?
1-[(4S,5S)-2,2-dimethyl-5-(2-methylprop-1-enyl)-1,3-dioxolan-4-yl]propan-1-one has a molecular weight of 212.29 g/mol, XLogP of 2.45, 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-dimethyl-5-(2-methylprop-1-enyl)-1,3-dioxolan-4-yl]propan-1-one is sourced from PubChem (CID 121430252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).