7-oxabicyclo[4.1.0]heptan-3-ylmethyl 4,5,5-trimethylhexanoate

C16H28O3 — CID 118214261

IUPAC7-oxabicyclo[4.1.0]heptan-3-ylmethyl 4,5,5-trimethylhexanoate
SMILESCC(CCC(=O)OCC1CCC2OC2C1)C(C)(C)C
InChIInChI=1S/C16H28O3/c1-11(16(2,3)4)5-8-15(17)18-10-12-6-7-13-14(9-12)19-13/h11-14H,5-10H2,1-4H3
InChIKeyBKANHIBCGLSSNB-UHFFFAOYSA-N
MW268.40 g/mol
LogP3.56
Rot. Bonds5

About 7-oxabicyclo[4.1.0]heptan-3-ylmethyl 4,5,5-trimethylhexanoate

7-oxabicyclo[4.1.0]heptan-3-ylmethyl 4,5,5-trimethylhexanoate (PubChem CID 118214261) has the molecular formula C16H28O3 and a molecular weight of 268.40 g/mol. Its IUPAC name is 7-oxabicyclo[4.1.0]heptan-3-ylmethyl 4,5,5-trimethylhexanoate.

Molecular Properties

Compound Name7-oxabicyclo[4.1.0]heptan-3-ylmethyl 4,5,5-trimethylhexanoate
PubChem CID118214261
Molecular FormulaC16H28O3
Molecular Weight268.40 g/mol
Exact Mass268.20
IUPAC Name7-oxabicyclo[4.1.0]heptan-3-ylmethyl 4,5,5-trimethylhexanoate
SMILESCC(CCC(=O)OCC1CCC2OC2C1)C(C)(C)C
InChIInChI=1S/C16H28O3/c1-11(16(2,3)4)5-8-15(17)18-10-12-6-7-13-14(9-12)19-13/h11-14H,5-10H2,1-4H3
InChIKeyBKANHIBCGLSSNB-UHFFFAOYSA-N
XLogP3.56
TPSA38.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.40
LogP ≤ 53.56
H-Bond Donors ≤ 50
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 7-oxabicyclo[4.1.0]heptan-3-ylmethyl 4,5,5-trimethylhexanoate?
The IUPAC name of 7-oxabicyclo[4.1.0]heptan-3-ylmethyl 4,5,5-trimethylhexanoate (CID 118214261) is 7-oxabicyclo[4.1.0]heptan-3-ylmethyl 4,5,5-trimethylhexanoate.
What is the SMILES notation for 7-oxabicyclo[4.1.0]heptan-3-ylmethyl 4,5,5-trimethylhexanoate?
The canonical SMILES for 7-oxabicyclo[4.1.0]heptan-3-ylmethyl 4,5,5-trimethylhexanoate is CC(CCC(=O)OCC1CCC2OC2C1)C(C)(C)C.
What is the InChIKey of 7-oxabicyclo[4.1.0]heptan-3-ylmethyl 4,5,5-trimethylhexanoate?
The InChIKey is BKANHIBCGLSSNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28O3/c1-11(16(2,3)4)5-8-15(17)18-10-12-6-7-13-14(9-12)19-13/h11-14H,5-10H2,1-4H3.
What are the key properties of 7-oxabicyclo[4.1.0]heptan-3-ylmethyl 4,5,5-trimethylhexanoate?
7-oxabicyclo[4.1.0]heptan-3-ylmethyl 4,5,5-trimethylhexanoate has a molecular weight of 268.40 g/mol, XLogP of 3.56, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-oxabicyclo[4.1.0]heptan-3-ylmethyl 4,5,5-trimethylhexanoate is sourced from PubChem (CID 118214261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).