(4R,5R)-5-ethenyl-2,2,4-trimethyl-1,3-dioxolane-4-carboxylic acid

C9H14O4 — CID 11030521

IUPAC(4R,5R)-5-ethenyl-2,2,4-trimethyl-1,3-dioxolane-4-carboxylic acid
SMILESC=C[C@H]1OC(C)(C)O[C@@]1(C)C(=O)O
InChIInChI=1S/C9H14O4/c1-5-6-9(4,7(10)11)13-8(2,3)12-6/h5-6H,1H2,2-4H3,(H,10,11)/t6-,9-/m1/s1
InChIKeyDSRWLBPRTIUKFM-HZGVNTEJSA-N
MW186.21 g/mol
LogP1.17
Rot. Bonds2

About (4R,5R)-5-ethenyl-2,2,4-trimethyl-1,3-dioxolane-4-carboxylic acid

(4R,5R)-5-ethenyl-2,2,4-trimethyl-1,3-dioxolane-4-carboxylic acid (PubChem CID 11030521) has the molecular formula C9H14O4 and a molecular weight of 186.21 g/mol. Its IUPAC name is (4R,5R)-5-ethenyl-2,2,4-trimethyl-1,3-dioxolane-4-carboxylic acid.

Molecular Properties

Compound Name(4R,5R)-5-ethenyl-2,2,4-trimethyl-1,3-dioxolane-4-carboxylic acid
PubChem CID11030521
Molecular FormulaC9H14O4
Molecular Weight186.21 g/mol
Exact Mass186.09
IUPAC Name(4R,5R)-5-ethenyl-2,2,4-trimethyl-1,3-dioxolane-4-carboxylic acid
SMILESC=C[C@H]1OC(C)(C)O[C@@]1(C)C(=O)O
InChIInChI=1S/C9H14O4/c1-5-6-9(4,7(10)11)13-8(2,3)12-6/h5-6H,1H2,2-4H3,(H,10,11)/t6-,9-/m1/s1
InChIKeyDSRWLBPRTIUKFM-HZGVNTEJSA-N
XLogP1.17
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.21
LogP ≤ 51.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4R,5R)-5-ethenyl-2,2,4-trimethyl-1,3-dioxolane-4-carboxylic acid?
The IUPAC name of (4R,5R)-5-ethenyl-2,2,4-trimethyl-1,3-dioxolane-4-carboxylic acid (CID 11030521) is (4R,5R)-5-ethenyl-2,2,4-trimethyl-1,3-dioxolane-4-carboxylic acid.
What is the SMILES notation for (4R,5R)-5-ethenyl-2,2,4-trimethyl-1,3-dioxolane-4-carboxylic acid?
The canonical SMILES for (4R,5R)-5-ethenyl-2,2,4-trimethyl-1,3-dioxolane-4-carboxylic acid is C=C[C@H]1OC(C)(C)O[C@@]1(C)C(=O)O.
What is the InChIKey of (4R,5R)-5-ethenyl-2,2,4-trimethyl-1,3-dioxolane-4-carboxylic acid?
The InChIKey is DSRWLBPRTIUKFM-HZGVNTEJSA-N. The full InChI is InChI=1S/C9H14O4/c1-5-6-9(4,7(10)11)13-8(2,3)12-6/h5-6H,1H2,2-4H3,(H,10,11)/t6-,9-/m1/s1.
What are the key properties of (4R,5R)-5-ethenyl-2,2,4-trimethyl-1,3-dioxolane-4-carboxylic acid?
(4R,5R)-5-ethenyl-2,2,4-trimethyl-1,3-dioxolane-4-carboxylic acid has a molecular weight of 186.21 g/mol, XLogP of 1.17, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5R)-5-ethenyl-2,2,4-trimethyl-1,3-dioxolane-4-carboxylic acid is sourced from PubChem (CID 11030521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).