(E)-2-(3-hydroxybutyl)but-2-enedioic acid

C8H12O5 — CID 151627422

IUPAC(E)-2-(3-hydroxybutyl)but-2-enedioic acid
SMILESCC(O)CC/C(=C\C(=O)O)C(=O)O
InChIInChI=1S/C8H12O5/c1-5(9)2-3-6(8(12)13)4-7(10)11/h4-5,9H,2-3H2,1H3,(H,10,11)(H,12,13)/b6-4+
InChIKeyQPUHUNHVHJVMDM-GQCTYLIASA-N
MW188.18 g/mol
LogP0.24
Rot. Bonds5

About (E)-2-(3-hydroxybutyl)but-2-enedioic acid

(E)-2-(3-hydroxybutyl)but-2-enedioic acid (PubChem CID 151627422) has the molecular formula C8H12O5 and a molecular weight of 188.18 g/mol. Its IUPAC name is (E)-2-(3-hydroxybutyl)but-2-enedioic acid.

Molecular Properties

Compound Name(E)-2-(3-hydroxybutyl)but-2-enedioic acid
PubChem CID151627422
Molecular FormulaC8H12O5
Molecular Weight188.18 g/mol
Exact Mass188.07
IUPAC Name(E)-2-(3-hydroxybutyl)but-2-enedioic acid
SMILESCC(O)CC/C(=C\C(=O)O)C(=O)O
InChIInChI=1S/C8H12O5/c1-5(9)2-3-6(8(12)13)4-7(10)11/h4-5,9H,2-3H2,1H3,(H,10,11)(H,12,13)/b6-4+
InChIKeyQPUHUNHVHJVMDM-GQCTYLIASA-N
XLogP0.24
TPSA94.83 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
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

12-Oxoleukotriene B4
CID 5280876
18-Oxo-Resolvin E1
CID 25242251
Kbr2kpc2U5
CID 11550012
3-Hydroxycyclopent-1-enecarboxylic acid
CID 21750168
12-Oxo-20-trihydroxy-leukotriene B4
CID 53481460
Sodium 3-hydroxycyclopentene-1-carboxylate
CID 73346311
Hocpca, 3S
CID 11579122
18-oxoresolvin E1(1-)
CID 118796929
12-oxo-Leukotriene B4
CID 122164871
12-Oxo-Resolvin E1
CID 53477464
12-Oxo-20-carboxy-leukotriene B4
CID 53481457
Ox20HLTB4
CID 53481459

Frequently Asked Questions

What is the IUPAC name of (E)-2-(3-hydroxybutyl)but-2-enedioic acid?
The IUPAC name of (E)-2-(3-hydroxybutyl)but-2-enedioic acid (CID 151627422) is (E)-2-(3-hydroxybutyl)but-2-enedioic acid.
What is the SMILES notation for (E)-2-(3-hydroxybutyl)but-2-enedioic acid?
The canonical SMILES for (E)-2-(3-hydroxybutyl)but-2-enedioic acid is CC(O)CC/C(=C\C(=O)O)C(=O)O.
What is the InChIKey of (E)-2-(3-hydroxybutyl)but-2-enedioic acid?
The InChIKey is QPUHUNHVHJVMDM-GQCTYLIASA-N. The full InChI is InChI=1S/C8H12O5/c1-5(9)2-3-6(8(12)13)4-7(10)11/h4-5,9H,2-3H2,1H3,(H,10,11)(H,12,13)/b6-4+.
What are the key properties of (E)-2-(3-hydroxybutyl)but-2-enedioic acid?
(E)-2-(3-hydroxybutyl)but-2-enedioic acid has a molecular weight of 188.18 g/mol, XLogP of 0.24, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-(3-hydroxybutyl)but-2-enedioic acid is sourced from PubChem (CID 151627422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).