(2-deuteriooxan-3-yl) 2,2-dimethylpropanoate

C10H18O3 — CID 15372485

IUPAC(2-deuteriooxan-3-yl) 2,2-dimethylpropanoate
SMILES[2H]C1OCCCC1OC(=O)C(C)(C)C
InChIInChI=1S/C10H18O3/c1-10(2,3)9(11)13-8-5-4-6-12-7-8/h8H,4-7H2,1-3H3/i7D
InChIKeyPSGYCSGTGDBTSB-WHRKIXHSSA-N
MW187.26 g/mol
LogP1.75
Rot. Bonds1

About (2-deuteriooxan-3-yl) 2,2-dimethylpropanoate

(2-deuteriooxan-3-yl) 2,2-dimethylpropanoate (PubChem CID 15372485) has the molecular formula C10H18O3 and a molecular weight of 187.26 g/mol. Its IUPAC name is (2-deuteriooxan-3-yl) 2,2-dimethylpropanoate.

Molecular Properties

Compound Name(2-deuteriooxan-3-yl) 2,2-dimethylpropanoate
PubChem CID15372485
Molecular FormulaC10H18O3
Molecular Weight187.26 g/mol
Exact Mass187.13
IUPAC Name(2-deuteriooxan-3-yl) 2,2-dimethylpropanoate
SMILES[2H]C1OCCCC1OC(=O)C(C)(C)C
InChIInChI=1S/C10H18O3/c1-10(2,3)9(11)13-8-5-4-6-12-7-8/h8H,4-7H2,1-3H3/i7D
InChIKeyPSGYCSGTGDBTSB-WHRKIXHSSA-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 ≤ 500187.26
LogP ≤ 51.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2-deuteriooxan-3-yl) 2,2-dimethylpropanoate?
The IUPAC name of (2-deuteriooxan-3-yl) 2,2-dimethylpropanoate (CID 15372485) is (2-deuteriooxan-3-yl) 2,2-dimethylpropanoate.
What is the SMILES notation for (2-deuteriooxan-3-yl) 2,2-dimethylpropanoate?
The canonical SMILES for (2-deuteriooxan-3-yl) 2,2-dimethylpropanoate is [2H]C1OCCCC1OC(=O)C(C)(C)C.
What is the InChIKey of (2-deuteriooxan-3-yl) 2,2-dimethylpropanoate?
The InChIKey is PSGYCSGTGDBTSB-WHRKIXHSSA-N. The full InChI is InChI=1S/C10H18O3/c1-10(2,3)9(11)13-8-5-4-6-12-7-8/h8H,4-7H2,1-3H3/i7D.
What are the key properties of (2-deuteriooxan-3-yl) 2,2-dimethylpropanoate?
(2-deuteriooxan-3-yl) 2,2-dimethylpropanoate has a molecular weight of 187.26 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 (2-deuteriooxan-3-yl) 2,2-dimethylpropanoate is sourced from PubChem (CID 15372485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).