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

C9H16O4 — CID 11401223

IUPAC4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-hydroxybutan-2-one
SMILESCC1(C)OC[C@H](CCC(=O)CO)O1
InChIInChI=1S/C9H16O4/c1-9(2)12-6-8(13-9)4-3-7(11)5-10/h8,10H,3-6H2,1-2H3/t8-/m0/s1
InChIKeyCMSIJWBEIHSJHE-QMMMGPOBSA-N
MW188.22 g/mol
LogP0.48
Rot. Bonds4

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

4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-hydroxybutan-2-one (PubChem CID 11401223) has the molecular formula C9H16O4 and a molecular weight of 188.22 g/mol. Its IUPAC name is 4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-hydroxybutan-2-one.

Molecular Properties

Compound Name4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-hydroxybutan-2-one
PubChem CID11401223
Molecular FormulaC9H16O4
Molecular Weight188.22 g/mol
Exact Mass188.10
IUPAC Name4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-hydroxybutan-2-one
SMILESCC1(C)OC[C@H](CCC(=O)CO)O1
InChIInChI=1S/C9H16O4/c1-9(2)12-6-8(13-9)4-3-7(11)5-10/h8,10H,3-6H2,1-2H3/t8-/m0/s1
InChIKeyCMSIJWBEIHSJHE-QMMMGPOBSA-N
XLogP0.48
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.22
LogP ≤ 50.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-hydroxybutan-2-one?
The IUPAC name of 4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-hydroxybutan-2-one (CID 11401223) is 4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-hydroxybutan-2-one.
What is the SMILES notation for 4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-hydroxybutan-2-one?
The canonical SMILES for 4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-hydroxybutan-2-one is CC1(C)OC[C@H](CCC(=O)CO)O1.
What is the InChIKey of 4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-hydroxybutan-2-one?
The InChIKey is CMSIJWBEIHSJHE-QMMMGPOBSA-N. The full InChI is InChI=1S/C9H16O4/c1-9(2)12-6-8(13-9)4-3-7(11)5-10/h8,10H,3-6H2,1-2H3/t8-/m0/s1.
What are the key properties of 4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-hydroxybutan-2-one?
4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-hydroxybutan-2-one has a molecular weight of 188.22 g/mol, XLogP of 0.48, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-hydroxybutan-2-one is sourced from PubChem (CID 11401223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).