(3S,5S)-3,5-dimethyloxolane-3-carboxylic acid

C7H12O3 — CID 125452595

IUPAC(3S,5S)-3,5-dimethyloxolane-3-carboxylic acid
SMILESC[C@H]1C[C@](C)(C(=O)O)CO1
InChIInChI=1S/C7H12O3/c1-5-3-7(2,4-10-5)6(8)9/h5H,3-4H2,1-2H3,(H,8,9)/t5-,7-/m0/s1
InChIKeyLALVTZDHKKYCOS-FSPLSTOPSA-N
MW144.17 g/mol
LogP0.89
Rot. Bonds1

About (3S,5S)-3,5-dimethyloxolane-3-carboxylic acid

(3S,5S)-3,5-dimethyloxolane-3-carboxylic acid (PubChem CID 125452595) has the molecular formula C7H12O3 and a molecular weight of 144.17 g/mol. Its IUPAC name is (3S,5S)-3,5-dimethyloxolane-3-carboxylic acid.

Molecular Properties

Compound Name(3S,5S)-3,5-dimethyloxolane-3-carboxylic acid
PubChem CID125452595
Molecular FormulaC7H12O3
Molecular Weight144.17 g/mol
Exact Mass144.08
IUPAC Name(3S,5S)-3,5-dimethyloxolane-3-carboxylic acid
SMILESC[C@H]1C[C@](C)(C(=O)O)CO1
InChIInChI=1S/C7H12O3/c1-5-3-7(2,4-10-5)6(8)9/h5H,3-4H2,1-2H3,(H,8,9)/t5-,7-/m0/s1
InChIKeyLALVTZDHKKYCOS-FSPLSTOPSA-N
XLogP0.89
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500144.17
LogP ≤ 50.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

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1,3-dimethylcyclobutane-1,3-dicarboxylic acid
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(2S)-2,4-dimethyl-4-propyloxolane
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3,6,6-trimethylbicyclo[3.1.1]heptane-3-carboxylic acid
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2-tert-butyl-5-(trideuteriomethyl)-1,3-dioxane-5-carboxylic acid
CID 46780948
2,7-dimethyl-1,8-dioxaspiro[4.5]decane-2-carboxylic acid
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CID 174941118

Frequently Asked Questions

What is the IUPAC name of (3S,5S)-3,5-dimethyloxolane-3-carboxylic acid?
The IUPAC name of (3S,5S)-3,5-dimethyloxolane-3-carboxylic acid (CID 125452595) is (3S,5S)-3,5-dimethyloxolane-3-carboxylic acid.
What is the SMILES notation for (3S,5S)-3,5-dimethyloxolane-3-carboxylic acid?
The canonical SMILES for (3S,5S)-3,5-dimethyloxolane-3-carboxylic acid is C[C@H]1C[C@](C)(C(=O)O)CO1.
What is the InChIKey of (3S,5S)-3,5-dimethyloxolane-3-carboxylic acid?
The InChIKey is LALVTZDHKKYCOS-FSPLSTOPSA-N. The full InChI is InChI=1S/C7H12O3/c1-5-3-7(2,4-10-5)6(8)9/h5H,3-4H2,1-2H3,(H,8,9)/t5-,7-/m0/s1.
What are the key properties of (3S,5S)-3,5-dimethyloxolane-3-carboxylic acid?
(3S,5S)-3,5-dimethyloxolane-3-carboxylic acid has a molecular weight of 144.17 g/mol, XLogP of 0.89, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5S)-3,5-dimethyloxolane-3-carboxylic acid is sourced from PubChem (CID 125452595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).