ethyl 2-(2,2-dimethyl-4-phenyloxan-4-yl)acetate

C17H24O3 — CID 2865029

IUPACethyl 2-(2,2-dimethyl-4-phenyloxan-4-yl)acetate
SMILESCCOC(=O)CC1(c2ccccc2)CCOC(C)(C)C1
InChIInChI=1S/C17H24O3/c1-4-19-15(18)12-17(14-8-6-5-7-9-14)10-11-20-16(2,3)13-17/h5-9H,4,10-13H2,1-3H3
InChIKeyWUOSKYAFJQPRJX-UHFFFAOYSA-N
MW276.38 g/mol
LogP3.47
Rot. Bonds4

About ethyl 2-(2,2-dimethyl-4-phenyloxan-4-yl)acetate

ethyl 2-(2,2-dimethyl-4-phenyloxan-4-yl)acetate (PubChem CID 2865029) has the molecular formula C17H24O3 and a molecular weight of 276.38 g/mol. Its IUPAC name is ethyl 2-(2,2-dimethyl-4-phenyloxan-4-yl)acetate.

Molecular Properties

Compound Nameethyl 2-(2,2-dimethyl-4-phenyloxan-4-yl)acetate
PubChem CID2865029
Molecular FormulaC17H24O3
Molecular Weight276.38 g/mol
Exact Mass276.17
IUPAC Nameethyl 2-(2,2-dimethyl-4-phenyloxan-4-yl)acetate
SMILESCCOC(=O)CC1(c2ccccc2)CCOC(C)(C)C1
InChIInChI=1S/C17H24O3/c1-4-19-15(18)12-17(14-8-6-5-7-9-14)10-11-20-16(2,3)13-17/h5-9H,4,10-13H2,1-3H3
InChIKeyWUOSKYAFJQPRJX-UHFFFAOYSA-N
XLogP3.47
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.38
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(2,2-dimethyl-4-phenyloxan-4-yl)acetate?
The IUPAC name of ethyl 2-(2,2-dimethyl-4-phenyloxan-4-yl)acetate (CID 2865029) is ethyl 2-(2,2-dimethyl-4-phenyloxan-4-yl)acetate.
What is the SMILES notation for ethyl 2-(2,2-dimethyl-4-phenyloxan-4-yl)acetate?
The canonical SMILES for ethyl 2-(2,2-dimethyl-4-phenyloxan-4-yl)acetate is CCOC(=O)CC1(c2ccccc2)CCOC(C)(C)C1.
What is the InChIKey of ethyl 2-(2,2-dimethyl-4-phenyloxan-4-yl)acetate?
The InChIKey is WUOSKYAFJQPRJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24O3/c1-4-19-15(18)12-17(14-8-6-5-7-9-14)10-11-20-16(2,3)13-17/h5-9H,4,10-13H2,1-3H3.
What are the key properties of ethyl 2-(2,2-dimethyl-4-phenyloxan-4-yl)acetate?
ethyl 2-(2,2-dimethyl-4-phenyloxan-4-yl)acetate has a molecular weight of 276.38 g/mol, XLogP of 3.47, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(2,2-dimethyl-4-phenyloxan-4-yl)acetate is sourced from PubChem (CID 2865029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).