4-hydroxy-2-[(7-oxooxepan-2-yl)methylidene]butanoic acid

C11H16O5 — CID 69010177

IUPAC4-hydroxy-2-[(7-oxooxepan-2-yl)methylidene]butanoic acid
SMILESO=C1CCCCC(C=C(CCO)C(=O)O)O1
InChIInChI=1S/C11H16O5/c12-6-5-8(11(14)15)7-9-3-1-2-4-10(13)16-9/h7,9,12H,1-6H2,(H,14,15)
InChIKeyWWGMPAYIFYVTME-UHFFFAOYSA-N
MW228.24 g/mol
LogP0.87
Rot. Bonds4

About 4-hydroxy-2-[(7-oxooxepan-2-yl)methylidene]butanoic acid

4-hydroxy-2-[(7-oxooxepan-2-yl)methylidene]butanoic acid (PubChem CID 69010177) has the molecular formula C11H16O5 and a molecular weight of 228.24 g/mol. Its IUPAC name is 4-hydroxy-2-[(7-oxooxepan-2-yl)methylidene]butanoic acid.

Molecular Properties

Compound Name4-hydroxy-2-[(7-oxooxepan-2-yl)methylidene]butanoic acid
PubChem CID69010177
Molecular FormulaC11H16O5
Molecular Weight228.24 g/mol
Exact Mass228.10
IUPAC Name4-hydroxy-2-[(7-oxooxepan-2-yl)methylidene]butanoic acid
SMILESO=C1CCCCC(C=C(CCO)C(=O)O)O1
InChIInChI=1S/C11H16O5/c12-6-5-8(11(14)15)7-9-3-1-2-4-10(13)16-9/h7,9,12H,1-6H2,(H,14,15)
InChIKeyWWGMPAYIFYVTME-UHFFFAOYSA-N
XLogP0.87
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.24
LogP ≤ 50.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-2-[(7-oxooxepan-2-yl)methylidene]butanoic acid?
The IUPAC name of 4-hydroxy-2-[(7-oxooxepan-2-yl)methylidene]butanoic acid (CID 69010177) is 4-hydroxy-2-[(7-oxooxepan-2-yl)methylidene]butanoic acid.
What is the SMILES notation for 4-hydroxy-2-[(7-oxooxepan-2-yl)methylidene]butanoic acid?
The canonical SMILES for 4-hydroxy-2-[(7-oxooxepan-2-yl)methylidene]butanoic acid is O=C1CCCCC(C=C(CCO)C(=O)O)O1.
What is the InChIKey of 4-hydroxy-2-[(7-oxooxepan-2-yl)methylidene]butanoic acid?
The InChIKey is WWGMPAYIFYVTME-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O5/c12-6-5-8(11(14)15)7-9-3-1-2-4-10(13)16-9/h7,9,12H,1-6H2,(H,14,15).
What are the key properties of 4-hydroxy-2-[(7-oxooxepan-2-yl)methylidene]butanoic acid?
4-hydroxy-2-[(7-oxooxepan-2-yl)methylidene]butanoic acid has a molecular weight of 228.24 g/mol, XLogP of 0.87, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-2-[(7-oxooxepan-2-yl)methylidene]butanoic acid is sourced from PubChem (CID 69010177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).