(4S,5S)-5-ethyl-2,2-dimethyl-1,3-dioxolane-4-carboxylic acid

C8H14O4 — CID 10583365

IUPAC(4S,5S)-5-ethyl-2,2-dimethyl-1,3-dioxolane-4-carboxylic acid
SMILESCC[C@@H]1OC(C)(C)O[C@@H]1C(=O)O
InChIInChI=1S/C8H14O4/c1-4-5-6(7(9)10)12-8(2,3)11-5/h5-6H,4H2,1-3H3,(H,9,10)/t5-,6-/m0/s1
InChIKeyAVJSMGFRENUSPG-WDSKDSINSA-N
MW174.20 g/mol
LogP1.00
Rot. Bonds2

About (4S,5S)-5-ethyl-2,2-dimethyl-1,3-dioxolane-4-carboxylic acid

(4S,5S)-5-ethyl-2,2-dimethyl-1,3-dioxolane-4-carboxylic acid (PubChem CID 10583365) has the molecular formula C8H14O4 and a molecular weight of 174.20 g/mol. Its IUPAC name is (4S,5S)-5-ethyl-2,2-dimethyl-1,3-dioxolane-4-carboxylic acid.

Molecular Properties

Compound Name(4S,5S)-5-ethyl-2,2-dimethyl-1,3-dioxolane-4-carboxylic acid
PubChem CID10583365
Molecular FormulaC8H14O4
Molecular Weight174.20 g/mol
Exact Mass174.09
IUPAC Name(4S,5S)-5-ethyl-2,2-dimethyl-1,3-dioxolane-4-carboxylic acid
SMILESCC[C@@H]1OC(C)(C)O[C@@H]1C(=O)O
InChIInChI=1S/C8H14O4/c1-4-5-6(7(9)10)12-8(2,3)11-5/h5-6H,4H2,1-3H3,(H,9,10)/t5-,6-/m0/s1
InChIKeyAVJSMGFRENUSPG-WDSKDSINSA-N
XLogP1.00
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.20
LogP ≤ 51.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4S,5S)-5-ethyl-2,2-dimethyl-1,3-dioxolane-4-carboxylic acid?
The IUPAC name of (4S,5S)-5-ethyl-2,2-dimethyl-1,3-dioxolane-4-carboxylic acid (CID 10583365) is (4S,5S)-5-ethyl-2,2-dimethyl-1,3-dioxolane-4-carboxylic acid.
What is the SMILES notation for (4S,5S)-5-ethyl-2,2-dimethyl-1,3-dioxolane-4-carboxylic acid?
The canonical SMILES for (4S,5S)-5-ethyl-2,2-dimethyl-1,3-dioxolane-4-carboxylic acid is CC[C@@H]1OC(C)(C)O[C@@H]1C(=O)O.
What is the InChIKey of (4S,5S)-5-ethyl-2,2-dimethyl-1,3-dioxolane-4-carboxylic acid?
The InChIKey is AVJSMGFRENUSPG-WDSKDSINSA-N. The full InChI is InChI=1S/C8H14O4/c1-4-5-6(7(9)10)12-8(2,3)11-5/h5-6H,4H2,1-3H3,(H,9,10)/t5-,6-/m0/s1.
What are the key properties of (4S,5S)-5-ethyl-2,2-dimethyl-1,3-dioxolane-4-carboxylic acid?
(4S,5S)-5-ethyl-2,2-dimethyl-1,3-dioxolane-4-carboxylic acid has a molecular weight of 174.20 g/mol, XLogP of 1.00, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5S)-5-ethyl-2,2-dimethyl-1,3-dioxolane-4-carboxylic acid is sourced from PubChem (CID 10583365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).