2-(1-carboxyethoxy)butanedioic acid

C7H10O7 — CID 18176039

IUPAC2-(1-carboxyethoxy)butanedioic acid
SMILESCC(OC(CC(=O)O)C(=O)O)C(=O)O
InChIInChI=1S/C7H10O7/c1-3(6(10)11)14-4(7(12)13)2-5(8)9/h3-4H,2H2,1H3,(H,8,9)(H,10,11)(H,12,13)
InChIKeyTXHBMRGJYSZIFI-UHFFFAOYSA-N
MW206.15 g/mol
LogP-0.60
Rot. Bonds6

About 2-(1-carboxyethoxy)butanedioic acid

2-(1-carboxyethoxy)butanedioic acid (PubChem CID 18176039) has the molecular formula C7H10O7 and a molecular weight of 206.15 g/mol. Its IUPAC name is 2-(1-carboxyethoxy)butanedioic acid.

Molecular Properties

Compound Name2-(1-carboxyethoxy)butanedioic acid
PubChem CID18176039
Molecular FormulaC7H10O7
Molecular Weight206.15 g/mol
Exact Mass206.04
IUPAC Name2-(1-carboxyethoxy)butanedioic acid
SMILESCC(OC(CC(=O)O)C(=O)O)C(=O)O
InChIInChI=1S/C7H10O7/c1-3(6(10)11)14-4(7(12)13)2-5(8)9/h3-4H,2H2,1H3,(H,8,9)(H,10,11)(H,12,13)
InChIKeyTXHBMRGJYSZIFI-UHFFFAOYSA-N
XLogP-0.60
TPSA121.13 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.15
LogP ≤ 5-0.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(1-carboxyethoxy)butanedioic acid?
The IUPAC name of 2-(1-carboxyethoxy)butanedioic acid (CID 18176039) is 2-(1-carboxyethoxy)butanedioic acid.
What is the SMILES notation for 2-(1-carboxyethoxy)butanedioic acid?
The canonical SMILES for 2-(1-carboxyethoxy)butanedioic acid is CC(OC(CC(=O)O)C(=O)O)C(=O)O.
What is the InChIKey of 2-(1-carboxyethoxy)butanedioic acid?
The InChIKey is TXHBMRGJYSZIFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10O7/c1-3(6(10)11)14-4(7(12)13)2-5(8)9/h3-4H,2H2,1H3,(H,8,9)(H,10,11)(H,12,13).
What are the key properties of 2-(1-carboxyethoxy)butanedioic acid?
2-(1-carboxyethoxy)butanedioic acid has a molecular weight of 206.15 g/mol, XLogP of -0.60, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-carboxyethoxy)butanedioic acid is sourced from PubChem (CID 18176039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).