2-propyl-1,3-dioxolane-4,5-dicarboxylic acid

C8H12O6 — CID 70427672

IUPAC2-propyl-1,3-dioxolane-4,5-dicarboxylic acid
SMILESCCCC1OC(C(=O)O)C(C(=O)O)O1
InChIInChI=1S/C8H12O6/c1-2-3-4-13-5(7(9)10)6(14-4)8(11)12/h4-6H,2-3H2,1H3,(H,9,10)(H,11,12)
InChIKeyLWIHANGASSZEPS-UHFFFAOYSA-N
MW204.18 g/mol
LogP0.07
Rot. Bonds4

About 2-propyl-1,3-dioxolane-4,5-dicarboxylic acid

2-propyl-1,3-dioxolane-4,5-dicarboxylic acid (PubChem CID 70427672) has the molecular formula C8H12O6 and a molecular weight of 204.18 g/mol. Its IUPAC name is 2-propyl-1,3-dioxolane-4,5-dicarboxylic acid.

Molecular Properties

Compound Name2-propyl-1,3-dioxolane-4,5-dicarboxylic acid
PubChem CID70427672
Molecular FormulaC8H12O6
Molecular Weight204.18 g/mol
Exact Mass204.06
IUPAC Name2-propyl-1,3-dioxolane-4,5-dicarboxylic acid
SMILESCCCC1OC(C(=O)O)C(C(=O)O)O1
InChIInChI=1S/C8H12O6/c1-2-3-4-13-5(7(9)10)6(14-4)8(11)12/h4-6H,2-3H2,1H3,(H,9,10)(H,11,12)
InChIKeyLWIHANGASSZEPS-UHFFFAOYSA-N
XLogP0.07
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.18
LogP ≤ 50.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-propyl-1,3-dioxolane-4,5-dicarboxylic acid?
The IUPAC name of 2-propyl-1,3-dioxolane-4,5-dicarboxylic acid (CID 70427672) is 2-propyl-1,3-dioxolane-4,5-dicarboxylic acid.
What is the SMILES notation for 2-propyl-1,3-dioxolane-4,5-dicarboxylic acid?
The canonical SMILES for 2-propyl-1,3-dioxolane-4,5-dicarboxylic acid is CCCC1OC(C(=O)O)C(C(=O)O)O1.
What is the InChIKey of 2-propyl-1,3-dioxolane-4,5-dicarboxylic acid?
The InChIKey is LWIHANGASSZEPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O6/c1-2-3-4-13-5(7(9)10)6(14-4)8(11)12/h4-6H,2-3H2,1H3,(H,9,10)(H,11,12).
What are the key properties of 2-propyl-1,3-dioxolane-4,5-dicarboxylic acid?
2-propyl-1,3-dioxolane-4,5-dicarboxylic acid has a molecular weight of 204.18 g/mol, XLogP of 0.07, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-propyl-1,3-dioxolane-4,5-dicarboxylic acid is sourced from PubChem (CID 70427672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).