(4S)-2,2,4-trimethyl-1,3-dioxolane-4-carboxylic acid

C7H12O4 — CID 14530207

IUPAC(4S)-2,2,4-trimethyl-1,3-dioxolane-4-carboxylic acid
SMILESCC1(C)OC[C@@](C)(C(=O)O)O1
InChIInChI=1S/C7H12O4/c1-6(2)10-4-7(3,11-6)5(8)9/h4H2,1-3H3,(H,8,9)/t7-/m0/s1
InChIKeyCMDDZYSUXXCVMS-ZETCQYMHSA-N
MW160.17 g/mol
LogP0.61
Rot. Bonds1

About (4S)-2,2,4-trimethyl-1,3-dioxolane-4-carboxylic acid

(4S)-2,2,4-trimethyl-1,3-dioxolane-4-carboxylic acid (PubChem CID 14530207) has the molecular formula C7H12O4 and a molecular weight of 160.17 g/mol. Its IUPAC name is (4S)-2,2,4-trimethyl-1,3-dioxolane-4-carboxylic acid.

Molecular Properties

Compound Name(4S)-2,2,4-trimethyl-1,3-dioxolane-4-carboxylic acid
PubChem CID14530207
Molecular FormulaC7H12O4
Molecular Weight160.17 g/mol
Exact Mass160.07
IUPAC Name(4S)-2,2,4-trimethyl-1,3-dioxolane-4-carboxylic acid
SMILESCC1(C)OC[C@@](C)(C(=O)O)O1
InChIInChI=1S/C7H12O4/c1-6(2)10-4-7(3,11-6)5(8)9/h4H2,1-3H3,(H,8,9)/t7-/m0/s1
InChIKeyCMDDZYSUXXCVMS-ZETCQYMHSA-N
XLogP0.61
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.17
LogP ≤ 50.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4S)-2,2,4-trimethyl-1,3-dioxolane-4-carboxylic acid?
The IUPAC name of (4S)-2,2,4-trimethyl-1,3-dioxolane-4-carboxylic acid (CID 14530207) is (4S)-2,2,4-trimethyl-1,3-dioxolane-4-carboxylic acid.
What is the SMILES notation for (4S)-2,2,4-trimethyl-1,3-dioxolane-4-carboxylic acid?
The canonical SMILES for (4S)-2,2,4-trimethyl-1,3-dioxolane-4-carboxylic acid is CC1(C)OC[C@@](C)(C(=O)O)O1.
What is the InChIKey of (4S)-2,2,4-trimethyl-1,3-dioxolane-4-carboxylic acid?
The InChIKey is CMDDZYSUXXCVMS-ZETCQYMHSA-N. The full InChI is InChI=1S/C7H12O4/c1-6(2)10-4-7(3,11-6)5(8)9/h4H2,1-3H3,(H,8,9)/t7-/m0/s1.
What are the key properties of (4S)-2,2,4-trimethyl-1,3-dioxolane-4-carboxylic acid?
(4S)-2,2,4-trimethyl-1,3-dioxolane-4-carboxylic acid has a molecular weight of 160.17 g/mol, XLogP of 0.61, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-2,2,4-trimethyl-1,3-dioxolane-4-carboxylic acid is sourced from PubChem (CID 14530207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).