4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]butan-2-one

C9H16O3 — CID 10725866

IUPAC4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]butan-2-one
SMILESCC(=O)CC[C@H]1COC(C)(C)O1
InChIInChI=1S/C9H16O3/c1-7(10)4-5-8-6-11-9(2,3)12-8/h8H,4-6H2,1-3H3/t8-/m0/s1
InChIKeyLRYABBGUJVTTNR-QMMMGPOBSA-N
MW172.22 g/mol
LogP1.51
Rot. Bonds3

About 4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]butan-2-one

4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]butan-2-one (PubChem CID 10725866) has the molecular formula C9H16O3 and a molecular weight of 172.22 g/mol. Its IUPAC name is 4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]butan-2-one.

Molecular Properties

Compound Name4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]butan-2-one
PubChem CID10725866
Molecular FormulaC9H16O3
Molecular Weight172.22 g/mol
Exact Mass172.11
IUPAC Name4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]butan-2-one
SMILESCC(=O)CC[C@H]1COC(C)(C)O1
InChIInChI=1S/C9H16O3/c1-7(10)4-5-8-6-11-9(2,3)12-8/h8H,4-6H2,1-3H3/t8-/m0/s1
InChIKeyLRYABBGUJVTTNR-QMMMGPOBSA-N
XLogP1.51
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.22
LogP ≤ 51.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]butan-2-one?
The IUPAC name of 4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]butan-2-one (CID 10725866) is 4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]butan-2-one.
What is the SMILES notation for 4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]butan-2-one?
The canonical SMILES for 4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]butan-2-one is CC(=O)CC[C@H]1COC(C)(C)O1.
What is the InChIKey of 4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]butan-2-one?
The InChIKey is LRYABBGUJVTTNR-QMMMGPOBSA-N. The full InChI is InChI=1S/C9H16O3/c1-7(10)4-5-8-6-11-9(2,3)12-8/h8H,4-6H2,1-3H3/t8-/m0/s1.
What are the key properties of 4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]butan-2-one?
4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]butan-2-one has a molecular weight of 172.22 g/mol, XLogP of 1.51, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]butan-2-one is sourced from PubChem (CID 10725866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).