1-[(4S,5R)-5-ethyl-2,2-dimethyl-1,3-dioxolan-4-yl]-2-hydroxyethanone

C9H16O4 — CID 10241570

IUPAC1-[(4S,5R)-5-ethyl-2,2-dimethyl-1,3-dioxolan-4-yl]-2-hydroxyethanone
SMILESCC[C@H]1OC(C)(C)O[C@@H]1C(=O)CO
InChIInChI=1S/C9H16O4/c1-4-7-8(6(11)5-10)13-9(2,3)12-7/h7-8,10H,4-5H2,1-3H3/t7-,8-/m1/s1
InChIKeyMDUGUCCXNCAQHS-HTQZYQBOSA-N
MW188.22 g/mol
LogP0.48
Rot. Bonds3

About 1-[(4S,5R)-5-ethyl-2,2-dimethyl-1,3-dioxolan-4-yl]-2-hydroxyethanone

1-[(4S,5R)-5-ethyl-2,2-dimethyl-1,3-dioxolan-4-yl]-2-hydroxyethanone (PubChem CID 10241570) has the molecular formula C9H16O4 and a molecular weight of 188.22 g/mol. Its IUPAC name is 1-[(4S,5R)-5-ethyl-2,2-dimethyl-1,3-dioxolan-4-yl]-2-hydroxyethanone.

Molecular Properties

Compound Name1-[(4S,5R)-5-ethyl-2,2-dimethyl-1,3-dioxolan-4-yl]-2-hydroxyethanone
PubChem CID10241570
Molecular FormulaC9H16O4
Molecular Weight188.22 g/mol
Exact Mass188.10
IUPAC Name1-[(4S,5R)-5-ethyl-2,2-dimethyl-1,3-dioxolan-4-yl]-2-hydroxyethanone
SMILESCC[C@H]1OC(C)(C)O[C@@H]1C(=O)CO
InChIInChI=1S/C9H16O4/c1-4-7-8(6(11)5-10)13-9(2,3)12-7/h7-8,10H,4-5H2,1-3H3/t7-,8-/m1/s1
InChIKeyMDUGUCCXNCAQHS-HTQZYQBOSA-N
XLogP0.48
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
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 1-[(4S,5R)-5-ethyl-2,2-dimethyl-1,3-dioxolan-4-yl]-2-hydroxyethanone?
The IUPAC name of 1-[(4S,5R)-5-ethyl-2,2-dimethyl-1,3-dioxolan-4-yl]-2-hydroxyethanone (CID 10241570) is 1-[(4S,5R)-5-ethyl-2,2-dimethyl-1,3-dioxolan-4-yl]-2-hydroxyethanone.
What is the SMILES notation for 1-[(4S,5R)-5-ethyl-2,2-dimethyl-1,3-dioxolan-4-yl]-2-hydroxyethanone?
The canonical SMILES for 1-[(4S,5R)-5-ethyl-2,2-dimethyl-1,3-dioxolan-4-yl]-2-hydroxyethanone is CC[C@H]1OC(C)(C)O[C@@H]1C(=O)CO.
What is the InChIKey of 1-[(4S,5R)-5-ethyl-2,2-dimethyl-1,3-dioxolan-4-yl]-2-hydroxyethanone?
The InChIKey is MDUGUCCXNCAQHS-HTQZYQBOSA-N. The full InChI is InChI=1S/C9H16O4/c1-4-7-8(6(11)5-10)13-9(2,3)12-7/h7-8,10H,4-5H2,1-3H3/t7-,8-/m1/s1.
What are the key properties of 1-[(4S,5R)-5-ethyl-2,2-dimethyl-1,3-dioxolan-4-yl]-2-hydroxyethanone?
1-[(4S,5R)-5-ethyl-2,2-dimethyl-1,3-dioxolan-4-yl]-2-hydroxyethanone has a molecular weight of 188.22 g/mol, XLogP of 0.48, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4S,5R)-5-ethyl-2,2-dimethyl-1,3-dioxolan-4-yl]-2-hydroxyethanone is sourced from PubChem (CID 10241570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).