6-methoxy-3-oxabicyclo[4.1.0]heptane-7-carboxylic acid

C8H12O4 — CID 131128315

IUPAC6-methoxy-3-oxabicyclo[4.1.0]heptane-7-carboxylic acid
SMILESCOC12CCOCC1C2C(=O)O
InChIInChI=1S/C8H12O4/c1-11-8-2-3-12-4-5(8)6(8)7(9)10/h5-6H,2-4H2,1H3,(H,9,10)
InChIKeyNQSKILGTNYCCKD-UHFFFAOYSA-N
MW172.18 g/mol
LogP0.12
Rot. Bonds2

About 6-methoxy-3-oxabicyclo[4.1.0]heptane-7-carboxylic acid

6-methoxy-3-oxabicyclo[4.1.0]heptane-7-carboxylic acid (PubChem CID 131128315) has the molecular formula C8H12O4 and a molecular weight of 172.18 g/mol. Its IUPAC name is 6-methoxy-3-oxabicyclo[4.1.0]heptane-7-carboxylic acid.

Molecular Properties

Compound Name6-methoxy-3-oxabicyclo[4.1.0]heptane-7-carboxylic acid
PubChem CID131128315
Molecular FormulaC8H12O4
Molecular Weight172.18 g/mol
Exact Mass172.07
IUPAC Name6-methoxy-3-oxabicyclo[4.1.0]heptane-7-carboxylic acid
SMILESCOC12CCOCC1C2C(=O)O
InChIInChI=1S/C8H12O4/c1-11-8-2-3-12-4-5(8)6(8)7(9)10/h5-6H,2-4H2,1H3,(H,9,10)
InChIKeyNQSKILGTNYCCKD-UHFFFAOYSA-N
XLogP0.12
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.18
LogP ≤ 50.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-methoxy-3-oxabicyclo[4.1.0]heptane-7-carboxylic acid?
The IUPAC name of 6-methoxy-3-oxabicyclo[4.1.0]heptane-7-carboxylic acid (CID 131128315) is 6-methoxy-3-oxabicyclo[4.1.0]heptane-7-carboxylic acid.
What is the SMILES notation for 6-methoxy-3-oxabicyclo[4.1.0]heptane-7-carboxylic acid?
The canonical SMILES for 6-methoxy-3-oxabicyclo[4.1.0]heptane-7-carboxylic acid is COC12CCOCC1C2C(=O)O.
What is the InChIKey of 6-methoxy-3-oxabicyclo[4.1.0]heptane-7-carboxylic acid?
The InChIKey is NQSKILGTNYCCKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O4/c1-11-8-2-3-12-4-5(8)6(8)7(9)10/h5-6H,2-4H2,1H3,(H,9,10).
What are the key properties of 6-methoxy-3-oxabicyclo[4.1.0]heptane-7-carboxylic acid?
6-methoxy-3-oxabicyclo[4.1.0]heptane-7-carboxylic acid has a molecular weight of 172.18 g/mol, XLogP of 0.12, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methoxy-3-oxabicyclo[4.1.0]heptane-7-carboxylic acid is sourced from PubChem (CID 131128315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).