2-[2-(1,3-dioxolan-2-yl)ethyl]propanedioic acid

C8H12O6 — CID 11344726

IUPAC2-[2-(1,3-dioxolan-2-yl)ethyl]propanedioic acid
SMILESO=C(O)C(CCC1OCCO1)C(=O)O
InChIInChI=1S/C8H12O6/c9-7(10)5(8(11)12)1-2-6-13-3-4-14-6/h5-6H,1-4H2,(H,9,10)(H,11,12)
InChIKeyXHJZICMKNOPLLK-UHFFFAOYSA-N
MW204.18 g/mol
LogP-0.08
Rot. Bonds5

About 2-[2-(1,3-dioxolan-2-yl)ethyl]propanedioic acid

2-[2-(1,3-dioxolan-2-yl)ethyl]propanedioic acid (PubChem CID 11344726) has the molecular formula C8H12O6 and a molecular weight of 204.18 g/mol. Its IUPAC name is 2-[2-(1,3-dioxolan-2-yl)ethyl]propanedioic acid.

Molecular Properties

Compound Name2-[2-(1,3-dioxolan-2-yl)ethyl]propanedioic acid
PubChem CID11344726
Molecular FormulaC8H12O6
Molecular Weight204.18 g/mol
Exact Mass204.06
IUPAC Name2-[2-(1,3-dioxolan-2-yl)ethyl]propanedioic acid
SMILESO=C(O)C(CCC1OCCO1)C(=O)O
InChIInChI=1S/C8H12O6/c9-7(10)5(8(11)12)1-2-6-13-3-4-14-6/h5-6H,1-4H2,(H,9,10)(H,11,12)
InChIKeyXHJZICMKNOPLLK-UHFFFAOYSA-N
XLogP-0.08
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.18
LogP ≤ 5-0.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 2-[2-(1,3-dioxolan-2-yl)ethyl]propanedioic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Diethyl [2-(1,3-dioxolan-2-yl)ethyl]propanedioate
CID 227809
2-(2-Propan-2-yl-1,3-dioxolan-2-yl)acetic acid
CID 13085717
4-(1,3-Dioxolan-2-yl)-2-methylbutanoic acid
CID 14195034
3-(1,3-Dioxolan-2-ylmethyl)-4-methylpentanoic acid
CID 14588458
1-O-ethyl 3-O-propyl 2-(3-butoxy-3-hydroxypropyl)propanedioate
CID 57186553
2-[(2-Propan-2-yl-1,3-dioxan-5-yl)methyl]propanedioic acid
CID 57230487
2-(2-Ethyl-1,3-dioxolan-2-yl)propanoic acid
CID 66776255
1,4,8-Trioxaspiro[4.5]decane-6-carboxylic acid
CID 83817768
2-(3,3-Dimethoxypropyl)propanedioic acid
CID 88660648
(3S)-3-[(4R)-1,3-dioxolan-4-yl]-2-methyl-3-propoxypropanoic acid
CID 138460753
5-Ethoxy-5-hydroxy-2-methoxycarbonylpentanoic acid
CID 153521118
2-(1,3-Dioxolan-2-yl)pentanoic acid
CID 154429218

Frequently Asked Questions

What is the IUPAC name of 2-[2-(1,3-dioxolan-2-yl)ethyl]propanedioic acid?
The IUPAC name of 2-[2-(1,3-dioxolan-2-yl)ethyl]propanedioic acid (CID 11344726) is 2-[2-(1,3-dioxolan-2-yl)ethyl]propanedioic acid.
What is the SMILES notation for 2-[2-(1,3-dioxolan-2-yl)ethyl]propanedioic acid?
The canonical SMILES for 2-[2-(1,3-dioxolan-2-yl)ethyl]propanedioic acid is O=C(O)C(CCC1OCCO1)C(=O)O.
What is the InChIKey of 2-[2-(1,3-dioxolan-2-yl)ethyl]propanedioic acid?
The InChIKey is XHJZICMKNOPLLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O6/c9-7(10)5(8(11)12)1-2-6-13-3-4-14-6/h5-6H,1-4H2,(H,9,10)(H,11,12).
What are the key properties of 2-[2-(1,3-dioxolan-2-yl)ethyl]propanedioic acid?
2-[2-(1,3-dioxolan-2-yl)ethyl]propanedioic acid has a molecular weight of 204.18 g/mol, XLogP of -0.08, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1,3-dioxolan-2-yl)ethyl]propanedioic acid is sourced from PubChem (CID 11344726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).