2-(2-methylpropyl)-1,3-dioxolane-4-carboxylic acid

C8H14O4 — CID 115094695

IUPAC2-(2-methylpropyl)-1,3-dioxolane-4-carboxylic acid
SMILESCC(C)CC1OCC(C(=O)O)O1
InChIInChI=1S/C8H14O4/c1-5(2)3-7-11-4-6(12-7)8(9)10/h5-7H,3-4H2,1-2H3,(H,9,10)
InChIKeyDVLPSRXLPZTFIC-UHFFFAOYSA-N
MW174.20 g/mol
LogP0.86
Rot. Bonds3

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

2-(2-methylpropyl)-1,3-dioxolane-4-carboxylic acid (PubChem CID 115094695) has the molecular formula C8H14O4 and a molecular weight of 174.20 g/mol. Its IUPAC name is 2-(2-methylpropyl)-1,3-dioxolane-4-carboxylic acid.

Molecular Properties

Compound Name2-(2-methylpropyl)-1,3-dioxolane-4-carboxylic acid
PubChem CID115094695
Molecular FormulaC8H14O4
Molecular Weight174.20 g/mol
Exact Mass174.09
IUPAC Name2-(2-methylpropyl)-1,3-dioxolane-4-carboxylic acid
SMILESCC(C)CC1OCC(C(=O)O)O1
InChIInChI=1S/C8H14O4/c1-5(2)3-7-11-4-6(12-7)8(9)10/h5-7H,3-4H2,1-2H3,(H,9,10)
InChIKeyDVLPSRXLPZTFIC-UHFFFAOYSA-N
XLogP0.86
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.20
LogP ≤ 50.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2S,4R)-2-(hydroxymethyl)-1,3-dioxolane-4-carboxylic acid
CID 177185447
(2S,4R)-2-(2-methylpropanoyloxymethyl)-1,3-dioxolane-4-carboxylic acid
CID 177185446
(2R,4S)-4-ethenyl-2-(2-methylpropyl)-1,3-dioxolane
CID 89178991
CID 158871362
CID 158871362
2-[(2-hydroxyphenyl)methyl]-1,3-dioxolane-4-carboxylic acid
CID 115094671
3-methyl-1-[(2S)-oxiran-2-yl]butan-1-one
CID 10953524
2-(thian-2-ylmethyl)-1,3-dioxolane-4-carboxylic acid
CID 115094585
dipotassium;oxirane-2-carboxylic acid;dihydroxide
CID 174960947
(4R)-2-(phenylmethoxymethyl)-1,3-dioxolane-4-carboxylic acid
CID 177185442
4-(2-methylpropyl)oxolane-3-carboxylic acid
CID 84766287
2-(2-methylpropyl)-1,3-dioxane;2-(2-methylpropyl)-1,3-dioxolane
CID 157085874
(3R,4aR,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]dioxine-3-carboxylic acid
CID 68999663

Frequently Asked Questions

What is the IUPAC name of 2-(2-methylpropyl)-1,3-dioxolane-4-carboxylic acid?
The IUPAC name of 2-(2-methylpropyl)-1,3-dioxolane-4-carboxylic acid (CID 115094695) is 2-(2-methylpropyl)-1,3-dioxolane-4-carboxylic acid.
What is the SMILES notation for 2-(2-methylpropyl)-1,3-dioxolane-4-carboxylic acid?
The canonical SMILES for 2-(2-methylpropyl)-1,3-dioxolane-4-carboxylic acid is CC(C)CC1OCC(C(=O)O)O1.
What is the InChIKey of 2-(2-methylpropyl)-1,3-dioxolane-4-carboxylic acid?
The InChIKey is DVLPSRXLPZTFIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O4/c1-5(2)3-7-11-4-6(12-7)8(9)10/h5-7H,3-4H2,1-2H3,(H,9,10).
What are the key properties of 2-(2-methylpropyl)-1,3-dioxolane-4-carboxylic acid?
2-(2-methylpropyl)-1,3-dioxolane-4-carboxylic acid has a molecular weight of 174.20 g/mol, XLogP of 0.86, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylpropyl)-1,3-dioxolane-4-carboxylic acid is sourced from PubChem (CID 115094695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).