3-[(4-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)methyl]-7-oxabicyclo[4.1.0]heptane-3-carboxylic acid

C15H22O4 — CID 22065566

IUPAC3-[(4-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)methyl]-7-oxabicyclo[4.1.0]heptane-3-carboxylic acid
SMILESCC1CC2OC2CC1CC1(C(=O)O)CCC2OC2C1
InChIInChI=1S/C15H22O4/c1-8-4-11-12(19-11)5-9(8)6-15(14(16)17)3-2-10-13(7-15)18-10/h8-13H,2-7H2,1H3,(H,16,17)
InChIKeyBNRFUAOFPVNBRS-UHFFFAOYSA-N
MW266.34 g/mol
LogP2.21
Rot. Bonds3

About 3-[(4-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)methyl]-7-oxabicyclo[4.1.0]heptane-3-carboxylic acid

3-[(4-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)methyl]-7-oxabicyclo[4.1.0]heptane-3-carboxylic acid (PubChem CID 22065566) has the molecular formula C15H22O4 and a molecular weight of 266.34 g/mol. Its IUPAC name is 3-[(4-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)methyl]-7-oxabicyclo[4.1.0]heptane-3-carboxylic acid.

Molecular Properties

Compound Name3-[(4-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)methyl]-7-oxabicyclo[4.1.0]heptane-3-carboxylic acid
PubChem CID22065566
Molecular FormulaC15H22O4
Molecular Weight266.34 g/mol
Exact Mass266.15
IUPAC Name3-[(4-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)methyl]-7-oxabicyclo[4.1.0]heptane-3-carboxylic acid
SMILESCC1CC2OC2CC1CC1(C(=O)O)CCC2OC2C1
InChIInChI=1S/C15H22O4/c1-8-4-11-12(19-11)5-9(8)6-15(14(16)17)3-2-10-13(7-15)18-10/h8-13H,2-7H2,1H3,(H,16,17)
InChIKeyBNRFUAOFPVNBRS-UHFFFAOYSA-N
XLogP2.21
TPSA62.36 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.34
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)methyl]-7-oxabicyclo[4.1.0]heptane-3-carboxylic acid?
The IUPAC name of 3-[(4-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)methyl]-7-oxabicyclo[4.1.0]heptane-3-carboxylic acid (CID 22065566) is 3-[(4-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)methyl]-7-oxabicyclo[4.1.0]heptane-3-carboxylic acid.
What is the SMILES notation for 3-[(4-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)methyl]-7-oxabicyclo[4.1.0]heptane-3-carboxylic acid?
The canonical SMILES for 3-[(4-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)methyl]-7-oxabicyclo[4.1.0]heptane-3-carboxylic acid is CC1CC2OC2CC1CC1(C(=O)O)CCC2OC2C1.
What is the InChIKey of 3-[(4-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)methyl]-7-oxabicyclo[4.1.0]heptane-3-carboxylic acid?
The InChIKey is BNRFUAOFPVNBRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22O4/c1-8-4-11-12(19-11)5-9(8)6-15(14(16)17)3-2-10-13(7-15)18-10/h8-13H,2-7H2,1H3,(H,16,17).
What are the key properties of 3-[(4-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)methyl]-7-oxabicyclo[4.1.0]heptane-3-carboxylic acid?
3-[(4-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)methyl]-7-oxabicyclo[4.1.0]heptane-3-carboxylic acid has a molecular weight of 266.34 g/mol, XLogP of 2.21, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)methyl]-7-oxabicyclo[4.1.0]heptane-3-carboxylic acid is sourced from PubChem (CID 22065566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).