2-(2-hydroxyethyl)-3-propan-2-ylbut-2-enedioic acid

C9H14O5 — CID 91515688

IUPAC2-(2-hydroxyethyl)-3-propan-2-ylbut-2-enedioic acid
SMILESCC(C)C(C(=O)O)=C(CCO)C(=O)O
InChIInChI=1S/C9H14O5/c1-5(2)7(9(13)14)6(3-4-10)8(11)12/h5,10H,3-4H2,1-2H3,(H,11,12)(H,13,14)
InChIKeyNLWLZAPJOFFVFS-UHFFFAOYSA-N
MW202.21 g/mol
LogP0.49
Rot. Bonds5

About 2-(2-hydroxyethyl)-3-propan-2-ylbut-2-enedioic acid

2-(2-hydroxyethyl)-3-propan-2-ylbut-2-enedioic acid (PubChem CID 91515688) has the molecular formula C9H14O5 and a molecular weight of 202.21 g/mol. Its IUPAC name is 2-(2-hydroxyethyl)-3-propan-2-ylbut-2-enedioic acid.

Molecular Properties

Compound Name2-(2-hydroxyethyl)-3-propan-2-ylbut-2-enedioic acid
PubChem CID91515688
Molecular FormulaC9H14O5
Molecular Weight202.21 g/mol
Exact Mass202.08
IUPAC Name2-(2-hydroxyethyl)-3-propan-2-ylbut-2-enedioic acid
SMILESCC(C)C(C(=O)O)=C(CCO)C(=O)O
InChIInChI=1S/C9H14O5/c1-5(2)7(9(13)14)6(3-4-10)8(11)12/h5,10H,3-4H2,1-2H3,(H,11,12)(H,13,14)
InChIKeyNLWLZAPJOFFVFS-UHFFFAOYSA-N
XLogP0.49
TPSA94.83 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.21
LogP ≤ 50.49
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

(E)-2-(2-hydroxyethyl)-3-methylbut-2-enedioic acid
CID 139815489
(E)-2-benzyl-3-propan-2-ylbut-2-enedioic acid
CID 23164239
(E)-2-(2-ethylhexyl)-3-propan-2-ylbut-2-enedioic acid
CID 87536718
(E)-2-ethyl-3-(1-hydroxyethyl)but-2-enedioic acid
CID 87892946
(Z)-2-(1-hydroxyethyl)-3-[2-(2-methylprop-2-enoyloxy)ethyl]but-2-enedioic acid
CID 139922285
6-methyl-2,3-bis(3-methylbutyl)hept-2-enoic acid
CID 141138216
(Z)-2,3-bis(1-hydroxyethyl)but-2-enedioic acid
CID 23312433
(Z)-4-methyl-2-propan-2-yl-3-propan-2-yloxycarbonylpent-2-enoic acid
CID 174639148
bis(2-methylpropanoic acid);propane-1,3-diol
CID 174945729
(E)-2-butyl-3-(1-hydroxypropyl)but-2-enedioic acid
CID 88685493
2-methylpropanoic acid;ruthenium
CID 88674751
4-hydroxy-2-oxobutanoic acid
CID 168875529

Frequently Asked Questions

What is the IUPAC name of 2-(2-hydroxyethyl)-3-propan-2-ylbut-2-enedioic acid?
The IUPAC name of 2-(2-hydroxyethyl)-3-propan-2-ylbut-2-enedioic acid (CID 91515688) is 2-(2-hydroxyethyl)-3-propan-2-ylbut-2-enedioic acid.
What is the SMILES notation for 2-(2-hydroxyethyl)-3-propan-2-ylbut-2-enedioic acid?
The canonical SMILES for 2-(2-hydroxyethyl)-3-propan-2-ylbut-2-enedioic acid is CC(C)C(C(=O)O)=C(CCO)C(=O)O.
What is the InChIKey of 2-(2-hydroxyethyl)-3-propan-2-ylbut-2-enedioic acid?
The InChIKey is NLWLZAPJOFFVFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O5/c1-5(2)7(9(13)14)6(3-4-10)8(11)12/h5,10H,3-4H2,1-2H3,(H,11,12)(H,13,14).
What are the key properties of 2-(2-hydroxyethyl)-3-propan-2-ylbut-2-enedioic acid?
2-(2-hydroxyethyl)-3-propan-2-ylbut-2-enedioic acid has a molecular weight of 202.21 g/mol, XLogP of 0.49, 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-propan-2-ylbut-2-enedioic acid is sourced from PubChem (CID 91515688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).