(4S,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxane-4-carboxylic acid

C9H14O4 — CID 126712187

IUPAC(4S,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxane-4-carboxylic acid
SMILESC=C[C@@H]1COC(C)(C)O[C@@H]1C(=O)O
InChIInChI=1S/C9H14O4/c1-4-6-5-12-9(2,3)13-7(6)8(10)11/h4,6-7H,1,5H2,2-3H3,(H,10,11)/t6-,7+/m1/s1
InChIKeyRZHZLMOJXILMGX-RQJHMYQMSA-N
MW186.21 g/mol
LogP1.02
Rot. Bonds2

About (4S,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxane-4-carboxylic acid

(4S,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxane-4-carboxylic acid (PubChem CID 126712187) has the molecular formula C9H14O4 and a molecular weight of 186.21 g/mol. Its IUPAC name is (4S,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxane-4-carboxylic acid.

Molecular Properties

Compound Name(4S,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxane-4-carboxylic acid
PubChem CID126712187
Molecular FormulaC9H14O4
Molecular Weight186.21 g/mol
Exact Mass186.09
IUPAC Name(4S,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxane-4-carboxylic acid
SMILESC=C[C@@H]1COC(C)(C)O[C@@H]1C(=O)O
InChIInChI=1S/C9H14O4/c1-4-6-5-12-9(2,3)13-7(6)8(10)11/h4,6-7H,1,5H2,2-3H3,(H,10,11)/t6-,7+/m1/s1
InChIKeyRZHZLMOJXILMGX-RQJHMYQMSA-N
XLogP1.02
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 ≤ 51.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2,2-dimethyl-1,3-dioxolane-4-carboxylic acid
CID 10909699
2,2-dimethyl-1,3-dioxolane-4-carboxylic acid;hydrochloride
CID 69349368
potassium;(4R)-2,2-dimethyl-1,3-dioxolane-4-carboxylic acid;hydride
CID 173083628
acetic acid;1-(2,2-dimethyl-1,3-dioxolan-4-yl)prop-2-en-1-ol
CID 71435688
(1R)-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-hydroxybut-3-en-2-one
CID 10773890
(E)-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoic acid
CID 12861744
2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]acetic acid
CID 14141015
tert-butyl (3R)-4-ethenyl-2,2-dimethyloxolane-3-carboxylate
CID 89313667
[(1R)-1-[(1R,2S,6S,8S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[6.4.0.02,6]dodecan-6-yl]but-3-enyl] prop-2-enoate
CID 102400344
2,2-dimethyl-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3]dioxine-6-carboxylic acid
CID 142006736
(E)-3-(2,2-dimethyl-1,3-dioxolan-4-yl)-2-methylbut-2-enoic acid
CID 68635756
(4R,5R)-2,2-dimethyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-dioxolane-4-carboxylic acid
CID 122670301

Frequently Asked Questions

What is the IUPAC name of (4S,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxane-4-carboxylic acid?
The IUPAC name of (4S,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxane-4-carboxylic acid (CID 126712187) is (4S,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxane-4-carboxylic acid.
What is the SMILES notation for (4S,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxane-4-carboxylic acid?
The canonical SMILES for (4S,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxane-4-carboxylic acid is C=C[C@@H]1COC(C)(C)O[C@@H]1C(=O)O.
What is the InChIKey of (4S,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxane-4-carboxylic acid?
The InChIKey is RZHZLMOJXILMGX-RQJHMYQMSA-N. The full InChI is InChI=1S/C9H14O4/c1-4-6-5-12-9(2,3)13-7(6)8(10)11/h4,6-7H,1,5H2,2-3H3,(H,10,11)/t6-,7+/m1/s1.
What are the key properties of (4S,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxane-4-carboxylic acid?
(4S,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxane-4-carboxylic acid has a molecular weight of 186.21 g/mol, XLogP of 1.02, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxane-4-carboxylic acid is sourced from PubChem (CID 126712187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).