2,3-dimethyl-2-(3-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)-7-oxabicyclo[4.1.0]heptane-3-carboxylic acid

C16H24O4 — CID 87172735

IUPAC2,3-dimethyl-2-(3-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)-7-oxabicyclo[4.1.0]heptane-3-carboxylic acid
SMILESCC1(C2(C)C3OC3CCC2(C)C(=O)O)CCC2OC2C1
InChIInChI=1S/C16H24O4/c1-14(6-4-9-11(8-14)19-9)16(3)12-10(20-12)5-7-15(16,2)13(17)18/h9-12H,4-8H2,1-3H3,(H,17,18)
InChIKeyCHTYYFOORKYAAV-UHFFFAOYSA-N
MW280.36 g/mol
LogP2.60
Rot. Bonds2

About 2,3-dimethyl-2-(3-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)-7-oxabicyclo[4.1.0]heptane-3-carboxylic acid

2,3-dimethyl-2-(3-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)-7-oxabicyclo[4.1.0]heptane-3-carboxylic acid (PubChem CID 87172735) has the molecular formula C16H24O4 and a molecular weight of 280.36 g/mol. Its IUPAC name is 2,3-dimethyl-2-(3-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)-7-oxabicyclo[4.1.0]heptane-3-carboxylic acid.

Molecular Properties

Compound Name2,3-dimethyl-2-(3-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)-7-oxabicyclo[4.1.0]heptane-3-carboxylic acid
PubChem CID87172735
Molecular FormulaC16H24O4
Molecular Weight280.36 g/mol
Exact Mass280.17
IUPAC Name2,3-dimethyl-2-(3-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)-7-oxabicyclo[4.1.0]heptane-3-carboxylic acid
SMILESCC1(C2(C)C3OC3CCC2(C)C(=O)O)CCC2OC2C1
InChIInChI=1S/C16H24O4/c1-14(6-4-9-11(8-14)19-9)16(3)12-10(20-12)5-7-15(16,2)13(17)18/h9-12H,4-8H2,1-3H3,(H,17,18)
InChIKeyCHTYYFOORKYAAV-UHFFFAOYSA-N
XLogP2.60
TPSA62.36 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.36
LogP ≤ 52.60
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 2,3-dimethyl-2-(3-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)-7-oxabicyclo[4.1.0]heptane-3-carboxylic acid?
The IUPAC name of 2,3-dimethyl-2-(3-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)-7-oxabicyclo[4.1.0]heptane-3-carboxylic acid (CID 87172735) is 2,3-dimethyl-2-(3-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)-7-oxabicyclo[4.1.0]heptane-3-carboxylic acid.
What is the SMILES notation for 2,3-dimethyl-2-(3-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)-7-oxabicyclo[4.1.0]heptane-3-carboxylic acid?
The canonical SMILES for 2,3-dimethyl-2-(3-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)-7-oxabicyclo[4.1.0]heptane-3-carboxylic acid is CC1(C2(C)C3OC3CCC2(C)C(=O)O)CCC2OC2C1.
What is the InChIKey of 2,3-dimethyl-2-(3-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)-7-oxabicyclo[4.1.0]heptane-3-carboxylic acid?
The InChIKey is CHTYYFOORKYAAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24O4/c1-14(6-4-9-11(8-14)19-9)16(3)12-10(20-12)5-7-15(16,2)13(17)18/h9-12H,4-8H2,1-3H3,(H,17,18).
What are the key properties of 2,3-dimethyl-2-(3-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)-7-oxabicyclo[4.1.0]heptane-3-carboxylic acid?
2,3-dimethyl-2-(3-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)-7-oxabicyclo[4.1.0]heptane-3-carboxylic acid has a molecular weight of 280.36 g/mol, XLogP of 2.60, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dimethyl-2-(3-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)-7-oxabicyclo[4.1.0]heptane-3-carboxylic acid is sourced from PubChem (CID 87172735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).