2-(2-hydroxyethyl)-4-methylidenepentanedioic acid

C8H12O5 — CID 87308433

IUPAC2-(2-hydroxyethyl)-4-methylidenepentanedioic acid
SMILESC=C(CC(CCO)C(=O)O)C(=O)O
InChIInChI=1S/C8H12O5/c1-5(7(10)11)4-6(2-3-9)8(12)13/h6,9H,1-4H2,(H,10,11)(H,12,13)
InChIKeyRDALMRSIRXZJQB-UHFFFAOYSA-N
MW188.18 g/mol
LogP0.10
Rot. Bonds6

About 2-(2-hydroxyethyl)-4-methylidenepentanedioic acid

2-(2-hydroxyethyl)-4-methylidenepentanedioic acid (PubChem CID 87308433) has the molecular formula C8H12O5 and a molecular weight of 188.18 g/mol. Its IUPAC name is 2-(2-hydroxyethyl)-4-methylidenepentanedioic acid.

Molecular Properties

Compound Name2-(2-hydroxyethyl)-4-methylidenepentanedioic acid
PubChem CID87308433
Molecular FormulaC8H12O5
Molecular Weight188.18 g/mol
Exact Mass188.07
IUPAC Name2-(2-hydroxyethyl)-4-methylidenepentanedioic acid
SMILESC=C(CC(CCO)C(=O)O)C(=O)O
InChIInChI=1S/C8H12O5/c1-5(7(10)11)4-6(2-3-9)8(12)13/h6,9H,1-4H2,(H,10,11)(H,12,13)
InChIKeyRDALMRSIRXZJQB-UHFFFAOYSA-N
XLogP0.10
TPSA94.83 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.18
LogP ≤ 50.10
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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Related Compounds

hex-5-ene-1,3,5-tricarboxylic acid
CID 19981164
2-fluoro-4-methylidenepentanedioic acid
CID 87321628
(2S)-2-amino-4-methylidenepentanedioic acid;hydrochloride
CID 46845579
4,7-dihydroxy-2-methylideneheptanoic acid;bis(2-methylprop-2-enoic acid)
CID 88718722
2-methylidene-4-[2-(3-methylpentan-3-yloxy)-2-oxoethyl]pentanedioic acid
CID 88596374
6,8-dihydroxy-2-methylideneoctanoic acid
CID 87304180
4-hydroxy-2-(methylaminomethyl)butanoic acid
CID 117236956
8-hydroxy-6-methyl-2-methylideneoctanoic acid
CID 87276335
4-hydroxy-2-(methylsulfonylmethyl)butanoic acid
CID 117236986
6-amino-2-(2-hydroxyethyl)hexanoic acid
CID 104681384
4,5-dimethyl-2-methylidenehexanoic acid
CID 88826259
2-(2-hydroxyethyl)octadecanoic acid
CID 19915552

Frequently Asked Questions

What is the IUPAC name of 2-(2-hydroxyethyl)-4-methylidenepentanedioic acid?
The IUPAC name of 2-(2-hydroxyethyl)-4-methylidenepentanedioic acid (CID 87308433) is 2-(2-hydroxyethyl)-4-methylidenepentanedioic acid.
What is the SMILES notation for 2-(2-hydroxyethyl)-4-methylidenepentanedioic acid?
The canonical SMILES for 2-(2-hydroxyethyl)-4-methylidenepentanedioic acid is C=C(CC(CCO)C(=O)O)C(=O)O.
What is the InChIKey of 2-(2-hydroxyethyl)-4-methylidenepentanedioic acid?
The InChIKey is RDALMRSIRXZJQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O5/c1-5(7(10)11)4-6(2-3-9)8(12)13/h6,9H,1-4H2,(H,10,11)(H,12,13).
What are the key properties of 2-(2-hydroxyethyl)-4-methylidenepentanedioic acid?
2-(2-hydroxyethyl)-4-methylidenepentanedioic acid has a molecular weight of 188.18 g/mol, XLogP of 0.10, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-hydroxyethyl)-4-methylidenepentanedioic acid is sourced from PubChem (CID 87308433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).