2,2-bis(4-hydroxybut-1-enyl)butanedioic acid

C12H18O6 — CID 173312291

IUPAC2,2-bis(4-hydroxybut-1-enyl)butanedioic acid
SMILESO=C(O)CC(C=CCCO)(C=CCCO)C(=O)O
InChIInChI=1S/C12H18O6/c13-7-3-1-5-12(11(17)18,9-10(15)16)6-2-4-8-14/h1-2,5-6,13-14H,3-4,7-9H2,(H,15,16)(H,17,18)
InChIKeyAOKNORAQHHMIKZ-UHFFFAOYSA-N
MW258.27 g/mol
LogP0.41
Rot. Bonds9

About 2,2-bis(4-hydroxybut-1-enyl)butanedioic acid

2,2-bis(4-hydroxybut-1-enyl)butanedioic acid (PubChem CID 173312291) has the molecular formula C12H18O6 and a molecular weight of 258.27 g/mol. Its IUPAC name is 2,2-bis(4-hydroxybut-1-enyl)butanedioic acid.

Molecular Properties

Compound Name2,2-bis(4-hydroxybut-1-enyl)butanedioic acid
PubChem CID173312291
Molecular FormulaC12H18O6
Molecular Weight258.27 g/mol
Exact Mass258.11
IUPAC Name2,2-bis(4-hydroxybut-1-enyl)butanedioic acid
SMILESO=C(O)CC(C=CCCO)(C=CCCO)C(=O)O
InChIInChI=1S/C12H18O6/c13-7-3-1-5-12(11(17)18,9-10(15)16)6-2-4-8-14/h1-2,5-6,13-14H,3-4,7-9H2,(H,15,16)(H,17,18)
InChIKeyAOKNORAQHHMIKZ-UHFFFAOYSA-N
XLogP0.41
TPSA115.06 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.27
LogP ≤ 50.41
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,2-bis(4-hydroxybut-1-enyl)butanedioic acid?
The IUPAC name of 2,2-bis(4-hydroxybut-1-enyl)butanedioic acid (CID 173312291) is 2,2-bis(4-hydroxybut-1-enyl)butanedioic acid.
What is the SMILES notation for 2,2-bis(4-hydroxybut-1-enyl)butanedioic acid?
The canonical SMILES for 2,2-bis(4-hydroxybut-1-enyl)butanedioic acid is O=C(O)CC(C=CCCO)(C=CCCO)C(=O)O.
What is the InChIKey of 2,2-bis(4-hydroxybut-1-enyl)butanedioic acid?
The InChIKey is AOKNORAQHHMIKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O6/c13-7-3-1-5-12(11(17)18,9-10(15)16)6-2-4-8-14/h1-2,5-6,13-14H,3-4,7-9H2,(H,15,16)(H,17,18).
What are the key properties of 2,2-bis(4-hydroxybut-1-enyl)butanedioic acid?
2,2-bis(4-hydroxybut-1-enyl)butanedioic acid has a molecular weight of 258.27 g/mol, XLogP of 0.41, 9 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-bis(4-hydroxybut-1-enyl)butanedioic acid is sourced from PubChem (CID 173312291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).