1-[(4S,5S)-5-acetyl-2,2-dimethyl-1,3-dioxolan-4-yl]ethanone

C9H14O4 — CID 11116745

IUPAC1-[(4S,5S)-5-acetyl-2,2-dimethyl-1,3-dioxolan-4-yl]ethanone
SMILESCC(=O)[C@H]1OC(C)(C)O[C@@H]1C(C)=O
InChIInChI=1S/C9H14O4/c1-5(10)7-8(6(2)11)13-9(3,4)12-7/h7-8H,1-4H3/t7-,8-/m1/s1
InChIKeyVFHYIGPSQRUTEW-HTQZYQBOSA-N
MW186.21 g/mol
LogP0.68
Rot. Bonds2

About 1-[(4S,5S)-5-acetyl-2,2-dimethyl-1,3-dioxolan-4-yl]ethanone

1-[(4S,5S)-5-acetyl-2,2-dimethyl-1,3-dioxolan-4-yl]ethanone (PubChem CID 11116745) has the molecular formula C9H14O4 and a molecular weight of 186.21 g/mol. Its IUPAC name is 1-[(4S,5S)-5-acetyl-2,2-dimethyl-1,3-dioxolan-4-yl]ethanone.

Molecular Properties

Compound Name1-[(4S,5S)-5-acetyl-2,2-dimethyl-1,3-dioxolan-4-yl]ethanone
PubChem CID11116745
Molecular FormulaC9H14O4
Molecular Weight186.21 g/mol
Exact Mass186.09
IUPAC Name1-[(4S,5S)-5-acetyl-2,2-dimethyl-1,3-dioxolan-4-yl]ethanone
SMILESCC(=O)[C@H]1OC(C)(C)O[C@@H]1C(C)=O
InChIInChI=1S/C9H14O4/c1-5(10)7-8(6(2)11)13-9(3,4)12-7/h7-8H,1-4H3/t7-,8-/m1/s1
InChIKeyVFHYIGPSQRUTEW-HTQZYQBOSA-N
XLogP0.68
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.21
LogP ≤ 50.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(4S,5S)-5-acetyl-2,2-dimethyl-1,3-dioxolan-4-yl]ethanone?
The IUPAC name of 1-[(4S,5S)-5-acetyl-2,2-dimethyl-1,3-dioxolan-4-yl]ethanone (CID 11116745) is 1-[(4S,5S)-5-acetyl-2,2-dimethyl-1,3-dioxolan-4-yl]ethanone.
What is the SMILES notation for 1-[(4S,5S)-5-acetyl-2,2-dimethyl-1,3-dioxolan-4-yl]ethanone?
The canonical SMILES for 1-[(4S,5S)-5-acetyl-2,2-dimethyl-1,3-dioxolan-4-yl]ethanone is CC(=O)[C@H]1OC(C)(C)O[C@@H]1C(C)=O.
What is the InChIKey of 1-[(4S,5S)-5-acetyl-2,2-dimethyl-1,3-dioxolan-4-yl]ethanone?
The InChIKey is VFHYIGPSQRUTEW-HTQZYQBOSA-N. The full InChI is InChI=1S/C9H14O4/c1-5(10)7-8(6(2)11)13-9(3,4)12-7/h7-8H,1-4H3/t7-,8-/m1/s1.
What are the key properties of 1-[(4S,5S)-5-acetyl-2,2-dimethyl-1,3-dioxolan-4-yl]ethanone?
1-[(4S,5S)-5-acetyl-2,2-dimethyl-1,3-dioxolan-4-yl]ethanone has a molecular weight of 186.21 g/mol, XLogP of 0.68, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4S,5S)-5-acetyl-2,2-dimethyl-1,3-dioxolan-4-yl]ethanone is sourced from PubChem (CID 11116745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).