2-(7-oxabicyclo[4.1.0]heptan-1-yl)ethanol;prop-2-enoic acid

C11H18O4 — CID 175319838

IUPAC2-(7-oxabicyclo[4.1.0]heptan-1-yl)ethanol;prop-2-enoic acid
SMILESC=CC(=O)O.OCCC12CCCCC1O2
InChIInChI=1S/C8H14O2.C3H4O2/c9-6-5-8-4-2-1-3-7(8)10-8;1-2-3(4)5/h7,9H,1-6H2;2H,1H2,(H,4,5)
InChIKeyDRRJNCWKLUDXIA-UHFFFAOYSA-N
MW214.26 g/mol
LogP1.34
Rot. Bonds3

About 2-(7-oxabicyclo[4.1.0]heptan-1-yl)ethanol;prop-2-enoic acid

2-(7-oxabicyclo[4.1.0]heptan-1-yl)ethanol;prop-2-enoic acid (PubChem CID 175319838) has the molecular formula C11H18O4 and a molecular weight of 214.26 g/mol. Its IUPAC name is 2-(7-oxabicyclo[4.1.0]heptan-1-yl)ethanol;prop-2-enoic acid.

Molecular Properties

Compound Name2-(7-oxabicyclo[4.1.0]heptan-1-yl)ethanol;prop-2-enoic acid
PubChem CID175319838
Molecular FormulaC11H18O4
Molecular Weight214.26 g/mol
Exact Mass214.12
IUPAC Name2-(7-oxabicyclo[4.1.0]heptan-1-yl)ethanol;prop-2-enoic acid
SMILESC=CC(=O)O.OCCC12CCCCC1O2
InChIInChI=1S/C8H14O2.C3H4O2/c9-6-5-8-4-2-1-3-7(8)10-8;1-2-3(4)5/h7,9H,1-6H2;2H,1H2,(H,4,5)
InChIKeyDRRJNCWKLUDXIA-UHFFFAOYSA-N
XLogP1.34
TPSA70.06 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.26
LogP ≤ 51.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(7-oxabicyclo[4.1.0]heptan-1-yl)ethanol;prop-2-enoic acid?
The IUPAC name of 2-(7-oxabicyclo[4.1.0]heptan-1-yl)ethanol;prop-2-enoic acid (CID 175319838) is 2-(7-oxabicyclo[4.1.0]heptan-1-yl)ethanol;prop-2-enoic acid.
What is the SMILES notation for 2-(7-oxabicyclo[4.1.0]heptan-1-yl)ethanol;prop-2-enoic acid?
The canonical SMILES for 2-(7-oxabicyclo[4.1.0]heptan-1-yl)ethanol;prop-2-enoic acid is C=CC(=O)O.OCCC12CCCCC1O2.
What is the InChIKey of 2-(7-oxabicyclo[4.1.0]heptan-1-yl)ethanol;prop-2-enoic acid?
The InChIKey is DRRJNCWKLUDXIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O2.C3H4O2/c9-6-5-8-4-2-1-3-7(8)10-8;1-2-3(4)5/h7,9H,1-6H2;2H,1H2,(H,4,5).
What are the key properties of 2-(7-oxabicyclo[4.1.0]heptan-1-yl)ethanol;prop-2-enoic acid?
2-(7-oxabicyclo[4.1.0]heptan-1-yl)ethanol;prop-2-enoic acid has a molecular weight of 214.26 g/mol, XLogP of 1.34, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7-oxabicyclo[4.1.0]heptan-1-yl)ethanol;prop-2-enoic acid is sourced from PubChem (CID 175319838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).