3-[(1-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)methyl]-7-oxabicyclo[4.1.0]heptane-1-carboxylic acid

C15H22O4 — CID 152636373

IUPAC3-[(1-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)methyl]-7-oxabicyclo[4.1.0]heptane-1-carboxylic acid
SMILESCC12CC(CC3CCC4OC4(C(=O)O)C3)CCC1O2
InChIInChI=1S/C15H22O4/c1-14-7-9(2-4-11(14)18-14)6-10-3-5-12-15(8-10,19-12)13(16)17/h9-12H,2-8H2,1H3,(H,16,17)
InChIKeyZEPSZMYTWVBYML-UHFFFAOYSA-N
MW266.34 g/mol
LogP2.36
Rot. Bonds3

About 3-[(1-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)methyl]-7-oxabicyclo[4.1.0]heptane-1-carboxylic acid

3-[(1-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)methyl]-7-oxabicyclo[4.1.0]heptane-1-carboxylic acid (PubChem CID 152636373) has the molecular formula C15H22O4 and a molecular weight of 266.34 g/mol. Its IUPAC name is 3-[(1-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)methyl]-7-oxabicyclo[4.1.0]heptane-1-carboxylic acid.

Molecular Properties

Compound Name3-[(1-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)methyl]-7-oxabicyclo[4.1.0]heptane-1-carboxylic acid
PubChem CID152636373
Molecular FormulaC15H22O4
Molecular Weight266.34 g/mol
Exact Mass266.15
IUPAC Name3-[(1-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)methyl]-7-oxabicyclo[4.1.0]heptane-1-carboxylic acid
SMILESCC12CC(CC3CCC4OC4(C(=O)O)C3)CCC1O2
InChIInChI=1S/C15H22O4/c1-14-7-9(2-4-11(14)18-14)6-10-3-5-12-15(8-10,19-12)13(16)17/h9-12H,2-8H2,1H3,(H,16,17)
InChIKeyZEPSZMYTWVBYML-UHFFFAOYSA-N
XLogP2.36
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 ≤ 52.36
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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Related Compounds

ethane;1-methyl-3-[(1-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)methyl]-7-oxabicyclo[4.1.0]heptane
CID 91611830
(1-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)methyl 2-methylprop-2-enoate
CID 59256267
6-oxabicyclo[3.1.0]hexane-1-carboxylic acid
CID 45120305
3-(cyclobutylmethyl)cyclobutane-1,1-dicarboxylic acid
CID 23344510
1-propyl-3-[(1-propyl-7-oxabicyclo[4.1.0]heptan-3-yl)methyl]-7-oxabicyclo[4.1.0]heptane
CID 59720792
1-tert-butyl-3-[(1-tert-butyl-7-oxabicyclo[4.1.0]heptan-3-yl)methyl]-7-oxabicyclo[4.1.0]heptane
CID 59720885
3-[1-chloro-2-(1-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)propan-2-yl]-1-methyl-7-oxabicyclo[4.1.0]heptane
CID 59720752
(1R)-1-methyl-2-oxabicyclo[1.1.0]butane
CID 173021460
2-ethyl-1-methyl-6-oxabicyclo[3.1.1]heptane-2-carboxylic acid
CID 151770706
(4-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)methyl 1-methyl-7-oxabicyclo[4.1.0]heptane-3-carboxylate
CID 165388070
(1R,2S,4R,6R,9S,10R)-9-(hydroxymethyl)-4,12,12-trimethyl-5-oxatricyclo[8.2.0.04,6]dodecan-2-ol
CID 102186301
trimethyl-[[(1S,3R,5R)-1-methyl-6-oxabicyclo[3.1.0]hexan-3-yl]methyl]azanium bromide
CID 10354714

Frequently Asked Questions

What is the IUPAC name of 3-[(1-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)methyl]-7-oxabicyclo[4.1.0]heptane-1-carboxylic acid?
The IUPAC name of 3-[(1-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)methyl]-7-oxabicyclo[4.1.0]heptane-1-carboxylic acid (CID 152636373) is 3-[(1-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)methyl]-7-oxabicyclo[4.1.0]heptane-1-carboxylic acid.
What is the SMILES notation for 3-[(1-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)methyl]-7-oxabicyclo[4.1.0]heptane-1-carboxylic acid?
The canonical SMILES for 3-[(1-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)methyl]-7-oxabicyclo[4.1.0]heptane-1-carboxylic acid is CC12CC(CC3CCC4OC4(C(=O)O)C3)CCC1O2.
What is the InChIKey of 3-[(1-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)methyl]-7-oxabicyclo[4.1.0]heptane-1-carboxylic acid?
The InChIKey is ZEPSZMYTWVBYML-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22O4/c1-14-7-9(2-4-11(14)18-14)6-10-3-5-12-15(8-10,19-12)13(16)17/h9-12H,2-8H2,1H3,(H,16,17).
What are the key properties of 3-[(1-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)methyl]-7-oxabicyclo[4.1.0]heptane-1-carboxylic acid?
3-[(1-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)methyl]-7-oxabicyclo[4.1.0]heptane-1-carboxylic acid has a molecular weight of 266.34 g/mol, XLogP of 2.36, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)methyl]-7-oxabicyclo[4.1.0]heptane-1-carboxylic acid is sourced from PubChem (CID 152636373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).