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

C8H14O3 — CID 14164723

IUPAC1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]propan-2-one
SMILESCC(=O)C[C@H]1COC(C)(C)O1
InChIInChI=1S/C8H14O3/c1-6(9)4-7-5-10-8(2,3)11-7/h7H,4-5H2,1-3H3/t7-/m0/s1
InChIKeyNJLVCNIPMCMCCK-ZETCQYMHSA-N
MW158.20 g/mol
LogP1.12
Rot. Bonds2

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

1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]propan-2-one (PubChem CID 14164723) has the molecular formula C8H14O3 and a molecular weight of 158.20 g/mol. Its IUPAC name is 1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]propan-2-one.

Molecular Properties

Compound Name1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]propan-2-one
PubChem CID14164723
Molecular FormulaC8H14O3
Molecular Weight158.20 g/mol
Exact Mass158.09
IUPAC Name1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]propan-2-one
SMILESCC(=O)C[C@H]1COC(C)(C)O1
InChIInChI=1S/C8H14O3/c1-6(9)4-7-5-10-8(2,3)11-7/h7H,4-5H2,1-3H3/t7-/m0/s1
InChIKeyNJLVCNIPMCMCCK-ZETCQYMHSA-N
XLogP1.12
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.20
LogP ≤ 51.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]propan-2-one?
The IUPAC name of 1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]propan-2-one (CID 14164723) is 1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]propan-2-one.
What is the SMILES notation for 1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]propan-2-one?
The canonical SMILES for 1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]propan-2-one is CC(=O)C[C@H]1COC(C)(C)O1.
What is the InChIKey of 1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]propan-2-one?
The InChIKey is NJLVCNIPMCMCCK-ZETCQYMHSA-N. The full InChI is InChI=1S/C8H14O3/c1-6(9)4-7-5-10-8(2,3)11-7/h7H,4-5H2,1-3H3/t7-/m0/s1.
What are the key properties of 1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]propan-2-one?
1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]propan-2-one has a molecular weight of 158.20 g/mol, XLogP of 1.12, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]propan-2-one is sourced from PubChem (CID 14164723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).