7-oxabicyclo[4.1.0]heptan-3-ylmethyl 2,4,4-trimethylpentanoate

C15H26O3 — CID 145193402

IUPAC7-oxabicyclo[4.1.0]heptan-3-ylmethyl 2,4,4-trimethylpentanoate
SMILESCC(CC(C)(C)C)C(=O)OCC1CCC2OC2C1
InChIInChI=1S/C15H26O3/c1-10(8-15(2,3)4)14(16)17-9-11-5-6-12-13(7-11)18-12/h10-13H,5-9H2,1-4H3
InChIKeyZYAWEIGZMNJTKF-UHFFFAOYSA-N
MW254.37 g/mol
LogP3.17
Rot. Bonds4

About 7-oxabicyclo[4.1.0]heptan-3-ylmethyl 2,4,4-trimethylpentanoate

7-oxabicyclo[4.1.0]heptan-3-ylmethyl 2,4,4-trimethylpentanoate (PubChem CID 145193402) has the molecular formula C15H26O3 and a molecular weight of 254.37 g/mol. Its IUPAC name is 7-oxabicyclo[4.1.0]heptan-3-ylmethyl 2,4,4-trimethylpentanoate.

Molecular Properties

Compound Name7-oxabicyclo[4.1.0]heptan-3-ylmethyl 2,4,4-trimethylpentanoate
PubChem CID145193402
Molecular FormulaC15H26O3
Molecular Weight254.37 g/mol
Exact Mass254.19
IUPAC Name7-oxabicyclo[4.1.0]heptan-3-ylmethyl 2,4,4-trimethylpentanoate
SMILESCC(CC(C)(C)C)C(=O)OCC1CCC2OC2C1
InChIInChI=1S/C15H26O3/c1-10(8-15(2,3)4)14(16)17-9-11-5-6-12-13(7-11)18-12/h10-13H,5-9H2,1-4H3
InChIKeyZYAWEIGZMNJTKF-UHFFFAOYSA-N
XLogP3.17
TPSA38.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.37
LogP ≤ 53.17
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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Related Compounds

7-oxabicyclo[4.1.0]heptan-3-ylmethyl 3,4,4-trimethylpentanoate
CID 118260475
7-oxabicyclo[4.1.0]heptan-3-ylmethyl 2,3,3-trimethylhexanoate
CID 118214259
7-oxabicyclo[4.1.0]heptan-3-ylmethyl 2-methyl-4-(7-oxabicyclo[4.1.0]heptan-3-yl)pent-4-enoate
CID 143374474
7-oxabicyclo[4.1.0]heptan-3-ylmethyl 10-methyl-2-(6-methylheptyl)undecanoate
CID 118214237
7-oxabicyclo[4.1.0]heptan-3-ylmethyl 4,5,5-trimethylhexanoate
CID 118214261
7-oxabicyclo[4.1.0]heptan-3-ylmethyl 6-formyloxy-3,5,5-trimethylhexanoate
CID 88930431
7-oxabicyclo[4.1.0]heptan-3-ylmethyl 3,3,4,4-tetramethylpentanoate
CID 118214255
5-O-[(2-methyloxan-4-yl)methyl] 1-O-(7-oxabicyclo[4.1.0]heptan-3-ylmethyl) 2-methylpentanedioate
CID 156511246
7-oxabicyclo[4.1.0]heptan-3-ylmethyl 2-hydroxyacetate
CID 59330504
1-O-[[(1R,3R,6R)-7-oxabicyclo[4.1.0]heptan-3-yl]methyl] 6-O-[[(1R,3S,6R)-7-oxabicyclo[4.1.0]heptan-3-yl]methyl] hexanedioate
CID 98097153
[(3R)-7-oxabicyclo[4.1.0]heptan-3-yl]methyl (3S)-7-oxabicyclo[4.1.0]heptane-3-carboxylate
CID 166762136
[2-methyl-1-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)-1-oxopropan-2-yl] 7-oxabicyclo[4.1.0]heptane-3-carboxylate
CID 54164560

Frequently Asked Questions

What is the IUPAC name of 7-oxabicyclo[4.1.0]heptan-3-ylmethyl 2,4,4-trimethylpentanoate?
The IUPAC name of 7-oxabicyclo[4.1.0]heptan-3-ylmethyl 2,4,4-trimethylpentanoate (CID 145193402) is 7-oxabicyclo[4.1.0]heptan-3-ylmethyl 2,4,4-trimethylpentanoate.
What is the SMILES notation for 7-oxabicyclo[4.1.0]heptan-3-ylmethyl 2,4,4-trimethylpentanoate?
The canonical SMILES for 7-oxabicyclo[4.1.0]heptan-3-ylmethyl 2,4,4-trimethylpentanoate is CC(CC(C)(C)C)C(=O)OCC1CCC2OC2C1.
What is the InChIKey of 7-oxabicyclo[4.1.0]heptan-3-ylmethyl 2,4,4-trimethylpentanoate?
The InChIKey is ZYAWEIGZMNJTKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26O3/c1-10(8-15(2,3)4)14(16)17-9-11-5-6-12-13(7-11)18-12/h10-13H,5-9H2,1-4H3.
What are the key properties of 7-oxabicyclo[4.1.0]heptan-3-ylmethyl 2,4,4-trimethylpentanoate?
7-oxabicyclo[4.1.0]heptan-3-ylmethyl 2,4,4-trimethylpentanoate has a molecular weight of 254.37 g/mol, XLogP of 3.17, 4 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 2,4,4-trimethylpentanoate is sourced from PubChem (CID 145193402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).