4-hydroxybutyl 7-oxabicyclo[4.1.0]heptane-3-carboxylate

C11H18O4 — CID 149054269

IUPAC4-hydroxybutyl 7-oxabicyclo[4.1.0]heptane-3-carboxylate
SMILESO=C(OCCCCO)C1CCC2OC2C1
InChIInChI=1S/C11H18O4/c12-5-1-2-6-14-11(13)8-3-4-9-10(7-8)15-9/h8-10,12H,1-7H2
InChIKeyQKKQPFABVKVTTD-UHFFFAOYSA-N
MW214.26 g/mol
LogP0.87
Rot. Bonds5

About 4-hydroxybutyl 7-oxabicyclo[4.1.0]heptane-3-carboxylate

4-hydroxybutyl 7-oxabicyclo[4.1.0]heptane-3-carboxylate (PubChem CID 149054269) has the molecular formula C11H18O4 and a molecular weight of 214.26 g/mol. Its IUPAC name is 4-hydroxybutyl 7-oxabicyclo[4.1.0]heptane-3-carboxylate.

Molecular Properties

Compound Name4-hydroxybutyl 7-oxabicyclo[4.1.0]heptane-3-carboxylate
PubChem CID149054269
Molecular FormulaC11H18O4
Molecular Weight214.26 g/mol
Exact Mass214.12
IUPAC Name4-hydroxybutyl 7-oxabicyclo[4.1.0]heptane-3-carboxylate
SMILESO=C(OCCCCO)C1CCC2OC2C1
InChIInChI=1S/C11H18O4/c12-5-1-2-6-14-11(13)8-3-4-9-10(7-8)15-9/h8-10,12H,1-7H2
InChIKeyQKKQPFABVKVTTD-UHFFFAOYSA-N
XLogP0.87
TPSA59.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.26
LogP ≤ 50.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-hydroxybutyl 7-oxabicyclo[4.1.0]heptane-3-carboxylate?
The IUPAC name of 4-hydroxybutyl 7-oxabicyclo[4.1.0]heptane-3-carboxylate (CID 149054269) is 4-hydroxybutyl 7-oxabicyclo[4.1.0]heptane-3-carboxylate.
What is the SMILES notation for 4-hydroxybutyl 7-oxabicyclo[4.1.0]heptane-3-carboxylate?
The canonical SMILES for 4-hydroxybutyl 7-oxabicyclo[4.1.0]heptane-3-carboxylate is O=C(OCCCCO)C1CCC2OC2C1.
What is the InChIKey of 4-hydroxybutyl 7-oxabicyclo[4.1.0]heptane-3-carboxylate?
The InChIKey is QKKQPFABVKVTTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O4/c12-5-1-2-6-14-11(13)8-3-4-9-10(7-8)15-9/h8-10,12H,1-7H2.
What are the key properties of 4-hydroxybutyl 7-oxabicyclo[4.1.0]heptane-3-carboxylate?
4-hydroxybutyl 7-oxabicyclo[4.1.0]heptane-3-carboxylate has a molecular weight of 214.26 g/mol, XLogP of 0.87, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxybutyl 7-oxabicyclo[4.1.0]heptane-3-carboxylate is sourced from PubChem (CID 149054269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).