2-(2-hydroxyethyl)-3-methylidenebutanedioic acid

C7H10O5 — CID 21390042

IUPAC2-(2-hydroxyethyl)-3-methylidenebutanedioic acid
SMILESC=C(C(=O)O)C(CCO)C(=O)O
InChIInChI=1S/C7H10O5/c1-4(6(9)10)5(2-3-8)7(11)12/h5,8H,1-3H2,(H,9,10)(H,11,12)
InChIKeyQLJOSKZDOIZKMB-UHFFFAOYSA-N
MW174.15 g/mol
LogP-0.29
Rot. Bonds5

About 2-(2-hydroxyethyl)-3-methylidenebutanedioic acid

2-(2-hydroxyethyl)-3-methylidenebutanedioic acid (PubChem CID 21390042) has the molecular formula C7H10O5 and a molecular weight of 174.15 g/mol. Its IUPAC name is 2-(2-hydroxyethyl)-3-methylidenebutanedioic acid.

Molecular Properties

Compound Name2-(2-hydroxyethyl)-3-methylidenebutanedioic acid
PubChem CID21390042
Molecular FormulaC7H10O5
Molecular Weight174.15 g/mol
Exact Mass174.05
IUPAC Name2-(2-hydroxyethyl)-3-methylidenebutanedioic acid
SMILESC=C(C(=O)O)C(CCO)C(=O)O
InChIInChI=1S/C7H10O5/c1-4(6(9)10)5(2-3-8)7(11)12/h5,8H,1-3H2,(H,9,10)(H,11,12)
InChIKeyQLJOSKZDOIZKMB-UHFFFAOYSA-N
XLogP-0.29
TPSA94.83 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.15
LogP ≤ 5-0.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2-hydroxyethyl)-3-methylidenebutanedioic acid?
The IUPAC name of 2-(2-hydroxyethyl)-3-methylidenebutanedioic acid (CID 21390042) is 2-(2-hydroxyethyl)-3-methylidenebutanedioic acid.
What is the SMILES notation for 2-(2-hydroxyethyl)-3-methylidenebutanedioic acid?
The canonical SMILES for 2-(2-hydroxyethyl)-3-methylidenebutanedioic acid is C=C(C(=O)O)C(CCO)C(=O)O.
What is the InChIKey of 2-(2-hydroxyethyl)-3-methylidenebutanedioic acid?
The InChIKey is QLJOSKZDOIZKMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10O5/c1-4(6(9)10)5(2-3-8)7(11)12/h5,8H,1-3H2,(H,9,10)(H,11,12).
What are the key properties of 2-(2-hydroxyethyl)-3-methylidenebutanedioic acid?
2-(2-hydroxyethyl)-3-methylidenebutanedioic acid has a molecular weight of 174.15 g/mol, XLogP of -0.29, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-hydroxyethyl)-3-methylidenebutanedioic acid is sourced from PubChem (CID 21390042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).