6-oxabicyclo[3.1.1]heptan-3-ylmethyl 2,2-dimethylpentanoate

C14H24O3 — CID 146650209

IUPAC6-oxabicyclo[3.1.1]heptan-3-ylmethyl 2,2-dimethylpentanoate
SMILESCCCC(C)(C)C(=O)OCC1CC2CC(C1)O2
InChIInChI=1S/C14H24O3/c1-4-5-14(2,3)13(15)16-9-10-6-11-8-12(7-10)17-11/h10-12H,4-9H2,1-3H3
InChIKeyZVRARKHETAGXPN-UHFFFAOYSA-N
MW240.34 g/mol
LogP2.92
Rot. Bonds5

About 6-oxabicyclo[3.1.1]heptan-3-ylmethyl 2,2-dimethylpentanoate

6-oxabicyclo[3.1.1]heptan-3-ylmethyl 2,2-dimethylpentanoate (PubChem CID 146650209) has the molecular formula C14H24O3 and a molecular weight of 240.34 g/mol. Its IUPAC name is 6-oxabicyclo[3.1.1]heptan-3-ylmethyl 2,2-dimethylpentanoate.

Molecular Properties

Compound Name6-oxabicyclo[3.1.1]heptan-3-ylmethyl 2,2-dimethylpentanoate
PubChem CID146650209
Molecular FormulaC14H24O3
Molecular Weight240.34 g/mol
Exact Mass240.17
IUPAC Name6-oxabicyclo[3.1.1]heptan-3-ylmethyl 2,2-dimethylpentanoate
SMILESCCCC(C)(C)C(=O)OCC1CC2CC(C1)O2
InChIInChI=1S/C14H24O3/c1-4-5-14(2,3)13(15)16-9-10-6-11-8-12(7-10)17-11/h10-12H,4-9H2,1-3H3
InChIKeyZVRARKHETAGXPN-UHFFFAOYSA-N
XLogP2.92
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.34
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

6-oxabicyclo[3.1.1]heptan-3-ylmethyl 3-amino-2,3-dimethyl-2-propan-2-ylbutanoate
CID 123167668
heptyl 2,2-dimethylpentanoate
CID 138486216
[3-oxo-7-(trifluoromethyl)-2,4-dioxabicyclo[3.2.1]octan-6-yl]methyl 2,2-dimethylpentanoate
CID 159032304
piperidin-4-ylmethyl 2,2-dimethylbutanoate
CID 59513098
cyclopropylmethyl 3-amino-2,2-dimethylpropanoate
CID 115428189
(4-hydroxy-2,2,4-trimethylpentyl) 2,2-dimethylpentanoate
CID 155394736
[2-oxo-2-[(2-oxo-1,3-dioxolan-4-yl)methoxy]ethyl] 2,2-dimethylpentanoate
CID 159032301
methyl 2,2-dimethylpentaneperoxoate
CID 150776047
7-oxabicyclo[4.1.0]heptan-3-ylmethyl 2,3,3-trimethylhexanoate
CID 118214259
cyclopropylmethyl 2-bromo-2-methylpropanoate
CID 134896391
4-(cyclohexylmethoxy)-3,3-dimethyl-4-oxobutanoic acid
CID 54253433
4-[2-(2,2-dimethylpentanoyloxy)ethoxy]-4-oxobutanoic acid
CID 122578414

Frequently Asked Questions

What is the IUPAC name of 6-oxabicyclo[3.1.1]heptan-3-ylmethyl 2,2-dimethylpentanoate?
The IUPAC name of 6-oxabicyclo[3.1.1]heptan-3-ylmethyl 2,2-dimethylpentanoate (CID 146650209) is 6-oxabicyclo[3.1.1]heptan-3-ylmethyl 2,2-dimethylpentanoate.
What is the SMILES notation for 6-oxabicyclo[3.1.1]heptan-3-ylmethyl 2,2-dimethylpentanoate?
The canonical SMILES for 6-oxabicyclo[3.1.1]heptan-3-ylmethyl 2,2-dimethylpentanoate is CCCC(C)(C)C(=O)OCC1CC2CC(C1)O2.
What is the InChIKey of 6-oxabicyclo[3.1.1]heptan-3-ylmethyl 2,2-dimethylpentanoate?
The InChIKey is ZVRARKHETAGXPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24O3/c1-4-5-14(2,3)13(15)16-9-10-6-11-8-12(7-10)17-11/h10-12H,4-9H2,1-3H3.
What are the key properties of 6-oxabicyclo[3.1.1]heptan-3-ylmethyl 2,2-dimethylpentanoate?
6-oxabicyclo[3.1.1]heptan-3-ylmethyl 2,2-dimethylpentanoate has a molecular weight of 240.34 g/mol, XLogP of 2.92, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-oxabicyclo[3.1.1]heptan-3-ylmethyl 2,2-dimethylpentanoate is sourced from PubChem (CID 146650209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).