(4E)-4-(hydroxymethylidene)-2-oxabicyclo[3.2.1]octan-3-one

C8H10O3 — CID 24974137

IUPAC(4E)-4-(hydroxymethylidene)-2-oxabicyclo[3.2.1]octan-3-one
SMILESO=C1OC2CCC(C2)/C1=C\O
InChIInChI=1S/C8H10O3/c9-4-7-5-1-2-6(3-5)11-8(7)10/h4-6,9H,1-3H2/b7-4+
InChIKeyXCQNKJIULYVXNA-QPJJXVBHSA-N
MW154.17 g/mol
LogP1.15
Rot. Bonds

About (4E)-4-(hydroxymethylidene)-2-oxabicyclo[3.2.1]octan-3-one

(4E)-4-(hydroxymethylidene)-2-oxabicyclo[3.2.1]octan-3-one (PubChem CID 24974137) has the molecular formula C8H10O3 and a molecular weight of 154.17 g/mol. Its IUPAC name is (4E)-4-(hydroxymethylidene)-2-oxabicyclo[3.2.1]octan-3-one.

Molecular Properties

Compound Name(4E)-4-(hydroxymethylidene)-2-oxabicyclo[3.2.1]octan-3-one
PubChem CID24974137
Molecular FormulaC8H10O3
Molecular Weight154.17 g/mol
Exact Mass154.06
IUPAC Name(4E)-4-(hydroxymethylidene)-2-oxabicyclo[3.2.1]octan-3-one
SMILESO=C1OC2CCC(C2)/C1=C\O
InChIInChI=1S/C8H10O3/c9-4-7-5-1-2-6(3-5)11-8(7)10/h4-6,9H,1-3H2/b7-4+
InChIKeyXCQNKJIULYVXNA-QPJJXVBHSA-N
XLogP1.15
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.17
LogP ≤ 51.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_beta_D(5)', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4E)-4-(hydroxymethylidene)-2-oxabicyclo[3.2.1]octan-3-one?
The IUPAC name of (4E)-4-(hydroxymethylidene)-2-oxabicyclo[3.2.1]octan-3-one (CID 24974137) is (4E)-4-(hydroxymethylidene)-2-oxabicyclo[3.2.1]octan-3-one.
What is the SMILES notation for (4E)-4-(hydroxymethylidene)-2-oxabicyclo[3.2.1]octan-3-one?
The canonical SMILES for (4E)-4-(hydroxymethylidene)-2-oxabicyclo[3.2.1]octan-3-one is O=C1OC2CCC(C2)/C1=C\O.
What is the InChIKey of (4E)-4-(hydroxymethylidene)-2-oxabicyclo[3.2.1]octan-3-one?
The InChIKey is XCQNKJIULYVXNA-QPJJXVBHSA-N. The full InChI is InChI=1S/C8H10O3/c9-4-7-5-1-2-6(3-5)11-8(7)10/h4-6,9H,1-3H2/b7-4+.
What are the key properties of (4E)-4-(hydroxymethylidene)-2-oxabicyclo[3.2.1]octan-3-one?
(4E)-4-(hydroxymethylidene)-2-oxabicyclo[3.2.1]octan-3-one has a molecular weight of 154.17 g/mol, XLogP of 1.15, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-(hydroxymethylidene)-2-oxabicyclo[3.2.1]octan-3-one is sourced from PubChem (CID 24974137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).