3,5-dimethyl-2-(5-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)-7-oxabicyclo[4.1.0]heptane-3-carboxylic acid

C16H24O4 — CID 87161320

IUPAC3,5-dimethyl-2-(5-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)-7-oxabicyclo[4.1.0]heptane-3-carboxylic acid
SMILESCC1CC(C2C3OC3C(C)CC2(C)C(=O)O)CC2OC12
InChIInChI=1S/C16H24O4/c1-7-4-9(5-10-12(7)19-10)11-14-13(20-14)8(2)6-16(11,3)15(17)18/h7-14H,4-6H2,1-3H3,(H,17,18)
InChIKeyBHXPPJKKWUKLDS-UHFFFAOYSA-N
MW280.36 g/mol
LogP2.31
Rot. Bonds2

About 3,5-dimethyl-2-(5-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)-7-oxabicyclo[4.1.0]heptane-3-carboxylic acid

3,5-dimethyl-2-(5-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)-7-oxabicyclo[4.1.0]heptane-3-carboxylic acid (PubChem CID 87161320) has the molecular formula C16H24O4 and a molecular weight of 280.36 g/mol. Its IUPAC name is 3,5-dimethyl-2-(5-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)-7-oxabicyclo[4.1.0]heptane-3-carboxylic acid.

Molecular Properties

Compound Name3,5-dimethyl-2-(5-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)-7-oxabicyclo[4.1.0]heptane-3-carboxylic acid
PubChem CID87161320
Molecular FormulaC16H24O4
Molecular Weight280.36 g/mol
Exact Mass280.17
IUPAC Name3,5-dimethyl-2-(5-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)-7-oxabicyclo[4.1.0]heptane-3-carboxylic acid
SMILESCC1CC(C2C3OC3C(C)CC2(C)C(=O)O)CC2OC12
InChIInChI=1S/C16H24O4/c1-7-4-9(5-10-12(7)19-10)11-14-13(20-14)8(2)6-16(11,3)15(17)18/h7-14H,4-6H2,1-3H3,(H,17,18)
InChIKeyBHXPPJKKWUKLDS-UHFFFAOYSA-N
XLogP2.31
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 ≤ 52.31
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

2-cyclohexyl-3-methyl-7-oxabicyclo[4.1.0]heptane-3-carboxylic acid
CID 152707167
(1R)-1,2-dimethylcyclopropane-1-carboxylic acid
CID 69400955
5-methyl-7-oxabicyclo[4.1.0]heptane-3-carboxylate
CID 19871360
(1S,2R,3S,4R,5S)-5-methyl-7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylic acid
CID 118987233
trans-(1R,2R)-2-bromo-1-methylcyclopropane-1-carboxylic acid
CID 6355513
(5-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)methanol
CID 154314809
trans-(1R,2R)-2-fluoro-1-methylcyclopropane-1-carboxylic acid
CID 92980128
1,2-dimethylcyclobutane-1,3-dicarboxylic acid
CID 155059571
4-methyl-11-thiatetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylic acid
CID 20686337
2-methyl-7-oxabicyclo[4.1.0]heptane-3,4-dicarboxylic acid
CID 87274105
4,9,10-trimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylic acid
CID 20661446
2-hydroxy-1,3-dimethylcyclopentane-1-carboxylic acid
CID 130685696

Frequently Asked Questions

What is the IUPAC name of 3,5-dimethyl-2-(5-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)-7-oxabicyclo[4.1.0]heptane-3-carboxylic acid?
The IUPAC name of 3,5-dimethyl-2-(5-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)-7-oxabicyclo[4.1.0]heptane-3-carboxylic acid (CID 87161320) is 3,5-dimethyl-2-(5-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)-7-oxabicyclo[4.1.0]heptane-3-carboxylic acid.
What is the SMILES notation for 3,5-dimethyl-2-(5-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)-7-oxabicyclo[4.1.0]heptane-3-carboxylic acid?
The canonical SMILES for 3,5-dimethyl-2-(5-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)-7-oxabicyclo[4.1.0]heptane-3-carboxylic acid is CC1CC(C2C3OC3C(C)CC2(C)C(=O)O)CC2OC12.
What is the InChIKey of 3,5-dimethyl-2-(5-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)-7-oxabicyclo[4.1.0]heptane-3-carboxylic acid?
The InChIKey is BHXPPJKKWUKLDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24O4/c1-7-4-9(5-10-12(7)19-10)11-14-13(20-14)8(2)6-16(11,3)15(17)18/h7-14H,4-6H2,1-3H3,(H,17,18).
What are the key properties of 3,5-dimethyl-2-(5-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)-7-oxabicyclo[4.1.0]heptane-3-carboxylic acid?
3,5-dimethyl-2-(5-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 2.31, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethyl-2-(5-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)-7-oxabicyclo[4.1.0]heptane-3-carboxylic acid is sourced from PubChem (CID 87161320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).