[2,2-dimethyl-3-[1-(6-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)ethenoxy]propyl] 6-methylbicyclo[4.1.0]heptane-3-carboxylate

C23H36O4 — CID 143507692

IUPAC[2,2-dimethyl-3-[1-(6-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)ethenoxy]propyl] 6-methylbicyclo[4.1.0]heptane-3-carboxylate
SMILESC=C(OCC(C)(C)COC(=O)C1CCC2(C)CC2C1)C1CCC2(C)OC2C1
InChIInChI=1S/C23H36O4/c1-15(16-7-9-23(5)19(11-16)27-23)25-13-21(2,3)14-26-20(24)17-6-8-22(4)12-18(22)10-17/h16-19H,1,6-14H2,2-5H3
InChIKeyWSRYXSYPGORIKP-UHFFFAOYSA-N
MW376.54 g/mol
LogP4.87
Rot. Bonds7

About [2,2-dimethyl-3-[1-(6-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)ethenoxy]propyl] 6-methylbicyclo[4.1.0]heptane-3-carboxylate

[2,2-dimethyl-3-[1-(6-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)ethenoxy]propyl] 6-methylbicyclo[4.1.0]heptane-3-carboxylate (PubChem CID 143507692) has the molecular formula C23H36O4 and a molecular weight of 376.54 g/mol. Its IUPAC name is [2,2-dimethyl-3-[1-(6-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)ethenoxy]propyl] 6-methylbicyclo[4.1.0]heptane-3-carboxylate.

Molecular Properties

Compound Name[2,2-dimethyl-3-[1-(6-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)ethenoxy]propyl] 6-methylbicyclo[4.1.0]heptane-3-carboxylate
PubChem CID143507692
Molecular FormulaC23H36O4
Molecular Weight376.54 g/mol
Exact Mass376.26
IUPAC Name[2,2-dimethyl-3-[1-(6-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)ethenoxy]propyl] 6-methylbicyclo[4.1.0]heptane-3-carboxylate
SMILESC=C(OCC(C)(C)COC(=O)C1CCC2(C)CC2C1)C1CCC2(C)OC2C1
InChIInChI=1S/C23H36O4/c1-15(16-7-9-23(5)19(11-16)27-23)25-13-21(2,3)14-26-20(24)17-6-8-22(4)12-18(22)10-17/h16-19H,1,6-14H2,2-5H3
InChIKeyWSRYXSYPGORIKP-UHFFFAOYSA-N
XLogP4.87
TPSA48.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.54
LogP ≤ 54.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze [2,2-dimethyl-3-[1-(6-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)ethenoxy]propyl] 6-methylbicyclo[4.1.0]heptane-3-carboxylate with MolForge

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Related Compounds

[2,2-dimethyl-3-[(1S)-6-methyl-7-oxabicyclo[4.1.0]heptane-3-carbonyl]oxypropyl] 6-methyl-7-oxabicyclo[4.1.0]heptane-3-carboxylate
CID 89333800
[2-methyl-3-(6-methyl-7-oxabicyclo[4.1.0]heptane-3-carbonyl)oxy-2-[(6-methyl-7-oxabicyclo[4.1.0]heptane-3-carbonyl)oxymethyl]propyl] 6-methyl-7-oxabicyclo[4.1.0]heptane-3-carboxylate
CID 58908073
[2-methyl-5-(6-methyl-3-bicyclo[4.1.0]heptanyl)-2-[(6-methyl-3-bicyclo[4.1.0]heptanyl)methoxymethyl]pentyl] 6-methyl-7-oxabicyclo[4.1.0]heptane-3-carboxylate
CID 143374677
[3-[hydroxy-(6-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)methoxy]-2,2-dimethylpropyl] 6-methyl-7-oxabicyclo[4.1.0]heptane-3-carboxylate
CID 143260690
[2,2-dimethyl-3-(6-methyl-7-oxabicyclo[4.1.0]heptane-3-carbonyl)oxypropyl] 6-methyl-7-oxabicyclo[4.1.0]heptane-3-carboxylate;3-(6-methyl-7-oxabicyclo[4.1.0]heptane-3-carbonyl)oxybutyl 6-methyl-7-oxabicyclo[4.1.0]heptane-3-carboxylate
CID 159029949
amino (1R,3R,6S)-6-methyl-7-oxabicyclo[4.1.0]heptane-3-carboxylate
CID 159481810
2-[2-(2-methylprop-2-enoyloxy)ethoxy]ethyl 6-methyl-7-oxabicyclo[4.1.0]heptane-3-carboxylate
CID 58862985
[4,4-dimethyl-2-(6-methyl-7-oxabicyclo[4.1.0]heptane-3-carbonyl)oxypentyl] 6-methyl-7-oxabicyclo[4.1.0]heptane-3-carboxylate
CID 141442111
nonyl 6-methyl-7-oxabicyclo[4.1.0]heptane-3-carboxylate
CID 58963703
[2-[(2-ethyl-5-hydroxy-5-methylhexanoyl)oxymethyl]-2-methyl-3-(6-methyl-7-oxabicyclo[4.1.0]heptane-3-carbonyl)oxypropyl] 6-methyl-7-oxabicyclo[4.1.0]heptane-3-carboxylate
CID 89347831
3-[(6-methyl-7-oxabicyclo[4.1.0]heptane-3-carbonyl)amino]butyl 6-methyl-7-oxabicyclo[4.1.0]heptane-3-carboxylate
CID 59364591
3-methoxybutyl 6-methyl-7-oxabicyclo[4.1.0]heptane-3-carboxylate
CID 59735639

Frequently Asked Questions

What is the IUPAC name of [2,2-dimethyl-3-[1-(6-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)ethenoxy]propyl] 6-methylbicyclo[4.1.0]heptane-3-carboxylate?
The IUPAC name of [2,2-dimethyl-3-[1-(6-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)ethenoxy]propyl] 6-methylbicyclo[4.1.0]heptane-3-carboxylate (CID 143507692) is [2,2-dimethyl-3-[1-(6-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)ethenoxy]propyl] 6-methylbicyclo[4.1.0]heptane-3-carboxylate.
What is the SMILES notation for [2,2-dimethyl-3-[1-(6-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)ethenoxy]propyl] 6-methylbicyclo[4.1.0]heptane-3-carboxylate?
The canonical SMILES for [2,2-dimethyl-3-[1-(6-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)ethenoxy]propyl] 6-methylbicyclo[4.1.0]heptane-3-carboxylate is C=C(OCC(C)(C)COC(=O)C1CCC2(C)CC2C1)C1CCC2(C)OC2C1.
What is the InChIKey of [2,2-dimethyl-3-[1-(6-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)ethenoxy]propyl] 6-methylbicyclo[4.1.0]heptane-3-carboxylate?
The InChIKey is WSRYXSYPGORIKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H36O4/c1-15(16-7-9-23(5)19(11-16)27-23)25-13-21(2,3)14-26-20(24)17-6-8-22(4)12-18(22)10-17/h16-19H,1,6-14H2,2-5H3.
What are the key properties of [2,2-dimethyl-3-[1-(6-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)ethenoxy]propyl] 6-methylbicyclo[4.1.0]heptane-3-carboxylate?
[2,2-dimethyl-3-[1-(6-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)ethenoxy]propyl] 6-methylbicyclo[4.1.0]heptane-3-carboxylate has a molecular weight of 376.54 g/mol, XLogP of 4.87, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2,2-dimethyl-3-[1-(6-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)ethenoxy]propyl] 6-methylbicyclo[4.1.0]heptane-3-carboxylate is sourced from PubChem (CID 143507692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).