ethyl 2-(2,2-dimethyl-3,4-dihydrochromen-4-yl)-2-hydroxyacetate

C15H20O4 — CID 81137214

IUPACethyl 2-(2,2-dimethyl-3,4-dihydrochromen-4-yl)-2-hydroxyacetate
SMILESCCOC(=O)C(O)C1CC(C)(C)Oc2ccccc21
InChIInChI=1S/C15H20O4/c1-4-18-14(17)13(16)11-9-15(2,3)19-12-8-6-5-7-10(11)12/h5-8,11,13,16H,4,9H2,1-3H3
InChIKeyGAVYPOUJHISIKJ-UHFFFAOYSA-N
MW264.32 g/mol
LogP2.26
Rot. Bonds3

About ethyl 2-(2,2-dimethyl-3,4-dihydrochromen-4-yl)-2-hydroxyacetate

ethyl 2-(2,2-dimethyl-3,4-dihydrochromen-4-yl)-2-hydroxyacetate (PubChem CID 81137214) has the molecular formula C15H20O4 and a molecular weight of 264.32 g/mol. Its IUPAC name is ethyl 2-(2,2-dimethyl-3,4-dihydrochromen-4-yl)-2-hydroxyacetate.

Molecular Properties

Compound Nameethyl 2-(2,2-dimethyl-3,4-dihydrochromen-4-yl)-2-hydroxyacetate
PubChem CID81137214
Molecular FormulaC15H20O4
Molecular Weight264.32 g/mol
Exact Mass264.14
IUPAC Nameethyl 2-(2,2-dimethyl-3,4-dihydrochromen-4-yl)-2-hydroxyacetate
SMILESCCOC(=O)C(O)C1CC(C)(C)Oc2ccccc21
InChIInChI=1S/C15H20O4/c1-4-18-14(17)13(16)11-9-15(2,3)19-12-8-6-5-7-10(11)12/h5-8,11,13,16H,4,9H2,1-3H3
InChIKeyGAVYPOUJHISIKJ-UHFFFAOYSA-N
XLogP2.26
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.32
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(2,2-dimethyl-3,4-dihydrochromen-4-yl)-2-hydroxyacetate?
The IUPAC name of ethyl 2-(2,2-dimethyl-3,4-dihydrochromen-4-yl)-2-hydroxyacetate (CID 81137214) is ethyl 2-(2,2-dimethyl-3,4-dihydrochromen-4-yl)-2-hydroxyacetate.
What is the SMILES notation for ethyl 2-(2,2-dimethyl-3,4-dihydrochromen-4-yl)-2-hydroxyacetate?
The canonical SMILES for ethyl 2-(2,2-dimethyl-3,4-dihydrochromen-4-yl)-2-hydroxyacetate is CCOC(=O)C(O)C1CC(C)(C)Oc2ccccc21.
What is the InChIKey of ethyl 2-(2,2-dimethyl-3,4-dihydrochromen-4-yl)-2-hydroxyacetate?
The InChIKey is GAVYPOUJHISIKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20O4/c1-4-18-14(17)13(16)11-9-15(2,3)19-12-8-6-5-7-10(11)12/h5-8,11,13,16H,4,9H2,1-3H3.
What are the key properties of ethyl 2-(2,2-dimethyl-3,4-dihydrochromen-4-yl)-2-hydroxyacetate?
ethyl 2-(2,2-dimethyl-3,4-dihydrochromen-4-yl)-2-hydroxyacetate has a molecular weight of 264.32 g/mol, XLogP of 2.26, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(2,2-dimethyl-3,4-dihydrochromen-4-yl)-2-hydroxyacetate is sourced from PubChem (CID 81137214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).