(E)-2-ethyl-3-(1-hydroxyethyl)but-2-enedioic acid

C8H12O5 — CID 87892946

IUPAC(E)-2-ethyl-3-(1-hydroxyethyl)but-2-enedioic acid
SMILESCC/C(C(=O)O)=C(\C(=O)O)C(C)O
InChIInChI=1S/C8H12O5/c1-3-5(7(10)11)6(4(2)9)8(12)13/h4,9H,3H2,1-2H3,(H,10,11)(H,12,13)/b6-5+
InChIKeyVMLNQINCAMAGLO-AATRIKPKSA-N
MW188.18 g/mol
LogP0.24
Rot. Bonds4

About (E)-2-ethyl-3-(1-hydroxyethyl)but-2-enedioic acid

(E)-2-ethyl-3-(1-hydroxyethyl)but-2-enedioic acid (PubChem CID 87892946) has the molecular formula C8H12O5 and a molecular weight of 188.18 g/mol. Its IUPAC name is (E)-2-ethyl-3-(1-hydroxyethyl)but-2-enedioic acid.

Molecular Properties

Compound Name(E)-2-ethyl-3-(1-hydroxyethyl)but-2-enedioic acid
PubChem CID87892946
Molecular FormulaC8H12O5
Molecular Weight188.18 g/mol
Exact Mass188.07
IUPAC Name(E)-2-ethyl-3-(1-hydroxyethyl)but-2-enedioic acid
SMILESCC/C(C(=O)O)=C(\C(=O)O)C(C)O
InChIInChI=1S/C8H12O5/c1-3-5(7(10)11)6(4(2)9)8(12)13/h4,9H,3H2,1-2H3,(H,10,11)(H,12,13)/b6-5+
InChIKeyVMLNQINCAMAGLO-AATRIKPKSA-N
XLogP0.24
TPSA94.83 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.18
LogP ≤ 50.24
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

(Z)-2,3-bis(1-hydroxyethyl)but-2-enedioic acid
CID 23312433
2-ethyl-3-(2-hydroxypropyl)but-2-enedioic acid
CID 54536514
carbonic acid;2-hydroxypentan-3-one
CID 174710122
2-hydroxypropanoic acid;propanoic acid
CID 175004384
(Z)-2-(1-hydroxyethyl)-3-[2-(2-methylprop-2-enoyloxy)ethyl]but-2-enedioic acid
CID 139922285
2,3-diethylbut-2-enedioic acid;2-methylbuta-1,3-diene
CID 173437307
3-chloro-2-ethylpent-2-enoic acid
CID 139927928
(E)-2-butan-2-yloxy-3-ethylbut-2-enedioic acid
CID 151840832
2-(2-hydroxyethyl)-3-propan-2-ylbut-2-enedioic acid
CID 91515688
2-(dicyanomethylidene)butanoic acid
CID 129021812
(Z)-2-ethyl-3-hydroxyhex-2-enoic acid
CID 173169828
2-hydroxypropanoic acid;propanedioic acid;propanoic acid
CID 172861837

Frequently Asked Questions

What is the IUPAC name of (E)-2-ethyl-3-(1-hydroxyethyl)but-2-enedioic acid?
The IUPAC name of (E)-2-ethyl-3-(1-hydroxyethyl)but-2-enedioic acid (CID 87892946) is (E)-2-ethyl-3-(1-hydroxyethyl)but-2-enedioic acid.
What is the SMILES notation for (E)-2-ethyl-3-(1-hydroxyethyl)but-2-enedioic acid?
The canonical SMILES for (E)-2-ethyl-3-(1-hydroxyethyl)but-2-enedioic acid is CC/C(C(=O)O)=C(\C(=O)O)C(C)O.
What is the InChIKey of (E)-2-ethyl-3-(1-hydroxyethyl)but-2-enedioic acid?
The InChIKey is VMLNQINCAMAGLO-AATRIKPKSA-N. The full InChI is InChI=1S/C8H12O5/c1-3-5(7(10)11)6(4(2)9)8(12)13/h4,9H,3H2,1-2H3,(H,10,11)(H,12,13)/b6-5+.
What are the key properties of (E)-2-ethyl-3-(1-hydroxyethyl)but-2-enedioic acid?
(E)-2-ethyl-3-(1-hydroxyethyl)but-2-enedioic acid has a molecular weight of 188.18 g/mol, XLogP of 0.24, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-ethyl-3-(1-hydroxyethyl)but-2-enedioic acid is sourced from PubChem (CID 87892946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).