4-[(4S)-2,2,5,5-tetramethyl-1,3-dioxolan-4-yl]butan-2-one

C11H20O3 — CID 2724610

IUPAC4-[(4S)-2,2,5,5-tetramethyl-1,3-dioxolan-4-yl]butan-2-one
SMILESCC(=O)CC[C@@H]1OC(C)(C)OC1(C)C
InChIInChI=1S/C11H20O3/c1-8(12)6-7-9-10(2,3)14-11(4,5)13-9/h9H,6-7H2,1-5H3/t9-/m0/s1
InChIKeyAOIFUGIGKLNKKW-VIFPVBQESA-N
MW200.28 g/mol
LogP2.29
Rot. Bonds3

About 4-[(4S)-2,2,5,5-tetramethyl-1,3-dioxolan-4-yl]butan-2-one

4-[(4S)-2,2,5,5-tetramethyl-1,3-dioxolan-4-yl]butan-2-one (PubChem CID 2724610) has the molecular formula C11H20O3 and a molecular weight of 200.28 g/mol. Its IUPAC name is 4-[(4S)-2,2,5,5-tetramethyl-1,3-dioxolan-4-yl]butan-2-one.

Molecular Properties

Compound Name4-[(4S)-2,2,5,5-tetramethyl-1,3-dioxolan-4-yl]butan-2-one
PubChem CID2724610
Molecular FormulaC11H20O3
Molecular Weight200.28 g/mol
Exact Mass200.14
IUPAC Name4-[(4S)-2,2,5,5-tetramethyl-1,3-dioxolan-4-yl]butan-2-one
SMILESCC(=O)CC[C@@H]1OC(C)(C)OC1(C)C
InChIInChI=1S/C11H20O3/c1-8(12)6-7-9-10(2,3)14-11(4,5)13-9/h9H,6-7H2,1-5H3/t9-/m0/s1
InChIKeyAOIFUGIGKLNKKW-VIFPVBQESA-N
XLogP2.29
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.28
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-(2-(2-Methyl-1,3-dioxolan-2-yl)ethyl)octan-2-one
CID 25062353
4-(2,2,5,5-Tetramethyl-1,3-dioxolan-4-yl)butan-2-one
CID 13967694
1-(2-Ethyl-1,3-dioxolan-2-yl)-5-methylhexan-3-one
CID 134895321
5-Methyl-1-(2-propan-2-yl-1,3-dioxolan-2-yl)hexan-3-one
CID 134895324
5-Methyl-1-(2-propyl-1,3-dioxolan-2-yl)hexan-3-one
CID 134895385
5-[(4S)-2,2,4-trimethyl-1,3-dioxolan-4-yl]pentan-2-one
CID 10536039
3-[(4S,5R)-4-ethyl-2,2,5-trimethyl-1,3-dioxolan-4-yl]propanal
CID 10856499
1-(2,2-Dimethyl-1,3-dioxolan-4-yl)-5-methylhexan-3-one
CID 11435846
4-Methyl-1-(2-methyl-1,3-dioxolan-2-yl)pentan-3-one
CID 13486070
1-(2,2-Dimethyl-1,3-dioxolan-4-yl)-4,4-dimethylpentan-3-one
CID 145516166
5-(2-Methyl-1,3-dioxolan-2-yl)-2-pentanone
CID 10419628
6-(2,2,4-Trimethyl-1,3-dioxolan-4-yl)hexane-2,4-dione
CID 20333786

Frequently Asked Questions

What is the IUPAC name of 4-[(4S)-2,2,5,5-tetramethyl-1,3-dioxolan-4-yl]butan-2-one?
The IUPAC name of 4-[(4S)-2,2,5,5-tetramethyl-1,3-dioxolan-4-yl]butan-2-one (CID 2724610) is 4-[(4S)-2,2,5,5-tetramethyl-1,3-dioxolan-4-yl]butan-2-one.
What is the SMILES notation for 4-[(4S)-2,2,5,5-tetramethyl-1,3-dioxolan-4-yl]butan-2-one?
The canonical SMILES for 4-[(4S)-2,2,5,5-tetramethyl-1,3-dioxolan-4-yl]butan-2-one is CC(=O)CC[C@@H]1OC(C)(C)OC1(C)C.
What is the InChIKey of 4-[(4S)-2,2,5,5-tetramethyl-1,3-dioxolan-4-yl]butan-2-one?
The InChIKey is AOIFUGIGKLNKKW-VIFPVBQESA-N. The full InChI is InChI=1S/C11H20O3/c1-8(12)6-7-9-10(2,3)14-11(4,5)13-9/h9H,6-7H2,1-5H3/t9-/m0/s1.
What are the key properties of 4-[(4S)-2,2,5,5-tetramethyl-1,3-dioxolan-4-yl]butan-2-one?
4-[(4S)-2,2,5,5-tetramethyl-1,3-dioxolan-4-yl]butan-2-one has a molecular weight of 200.28 g/mol, XLogP of 2.29, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4S)-2,2,5,5-tetramethyl-1,3-dioxolan-4-yl]butan-2-one is sourced from PubChem (CID 2724610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).