oxan-4-yl 2,2-dimethylpropanoate

C10H18O3 — CID 59677130

IUPACoxan-4-yl 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)OC1CCOCC1
InChIInChI=1S/C10H18O3/c1-10(2,3)9(11)13-8-4-6-12-7-5-8/h8H,4-7H2,1-3H3
InChIKeyUPCNKSZGWYEBBC-UHFFFAOYSA-N
MW186.25 g/mol
LogP1.75
Rot. Bonds1

About oxan-4-yl 2,2-dimethylpropanoate

oxan-4-yl 2,2-dimethylpropanoate (PubChem CID 59677130) has the molecular formula C10H18O3 and a molecular weight of 186.25 g/mol. Its IUPAC name is oxan-4-yl 2,2-dimethylpropanoate.

Molecular Properties

Compound Nameoxan-4-yl 2,2-dimethylpropanoate
PubChem CID59677130
Molecular FormulaC10H18O3
Molecular Weight186.25 g/mol
Exact Mass186.13
IUPAC Nameoxan-4-yl 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)OC1CCOCC1
InChIInChI=1S/C10H18O3/c1-10(2,3)9(11)13-8-4-6-12-7-5-8/h8H,4-7H2,1-3H3
InChIKeyUPCNKSZGWYEBBC-UHFFFAOYSA-N
XLogP1.75
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.25
LogP ≤ 51.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of oxan-4-yl 2,2-dimethylpropanoate?
The IUPAC name of oxan-4-yl 2,2-dimethylpropanoate (CID 59677130) is oxan-4-yl 2,2-dimethylpropanoate.
What is the SMILES notation for oxan-4-yl 2,2-dimethylpropanoate?
The canonical SMILES for oxan-4-yl 2,2-dimethylpropanoate is CC(C)(C)C(=O)OC1CCOCC1.
What is the InChIKey of oxan-4-yl 2,2-dimethylpropanoate?
The InChIKey is UPCNKSZGWYEBBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O3/c1-10(2,3)9(11)13-8-4-6-12-7-5-8/h8H,4-7H2,1-3H3.
What are the key properties of oxan-4-yl 2,2-dimethylpropanoate?
oxan-4-yl 2,2-dimethylpropanoate has a molecular weight of 186.25 g/mol, XLogP of 1.75, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for oxan-4-yl 2,2-dimethylpropanoate is sourced from PubChem (CID 59677130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).