[2,5,7,8-tetramethyl-2-(2-oxoethyl)-3,4-dihydrochromen-6-yl] acetate

C17H22O4 — CID 21432281

IUPAC[2,5,7,8-tetramethyl-2-(2-oxoethyl)-3,4-dihydrochromen-6-yl] acetate
SMILESCC(=O)Oc1c(C)c(C)c2c(c1C)CCC(C)(CC=O)O2
InChIInChI=1S/C17H22O4/c1-10-11(2)16-14(12(3)15(10)20-13(4)19)6-7-17(5,21-16)8-9-18/h9H,6-8H2,1-5H3
InChIKeyDJEBIKPISWEXMG-UHFFFAOYSA-N
MW290.36 g/mol
LogP3.21
Rot. Bonds3

About [2,5,7,8-tetramethyl-2-(2-oxoethyl)-3,4-dihydrochromen-6-yl] acetate

[2,5,7,8-tetramethyl-2-(2-oxoethyl)-3,4-dihydrochromen-6-yl] acetate (PubChem CID 21432281) has the molecular formula C17H22O4 and a molecular weight of 290.36 g/mol. Its IUPAC name is [2,5,7,8-tetramethyl-2-(2-oxoethyl)-3,4-dihydrochromen-6-yl] acetate.

Molecular Properties

Compound Name[2,5,7,8-tetramethyl-2-(2-oxoethyl)-3,4-dihydrochromen-6-yl] acetate
PubChem CID21432281
Molecular FormulaC17H22O4
Molecular Weight290.36 g/mol
Exact Mass290.15
IUPAC Name[2,5,7,8-tetramethyl-2-(2-oxoethyl)-3,4-dihydrochromen-6-yl] acetate
SMILESCC(=O)Oc1c(C)c(C)c2c(c1C)CCC(C)(CC=O)O2
InChIInChI=1S/C17H22O4/c1-10-11(2)16-14(12(3)15(10)20-13(4)19)6-7-17(5,21-16)8-9-18/h9H,6-8H2,1-5H3
InChIKeyDJEBIKPISWEXMG-UHFFFAOYSA-N
XLogP3.21
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.36
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2,5,7,8-tetramethyl-2-(2-oxoethyl)-3,4-dihydrochromen-6-yl] acetate?
The IUPAC name of [2,5,7,8-tetramethyl-2-(2-oxoethyl)-3,4-dihydrochromen-6-yl] acetate (CID 21432281) is [2,5,7,8-tetramethyl-2-(2-oxoethyl)-3,4-dihydrochromen-6-yl] acetate.
What is the SMILES notation for [2,5,7,8-tetramethyl-2-(2-oxoethyl)-3,4-dihydrochromen-6-yl] acetate?
The canonical SMILES for [2,5,7,8-tetramethyl-2-(2-oxoethyl)-3,4-dihydrochromen-6-yl] acetate is CC(=O)Oc1c(C)c(C)c2c(c1C)CCC(C)(CC=O)O2.
What is the InChIKey of [2,5,7,8-tetramethyl-2-(2-oxoethyl)-3,4-dihydrochromen-6-yl] acetate?
The InChIKey is DJEBIKPISWEXMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22O4/c1-10-11(2)16-14(12(3)15(10)20-13(4)19)6-7-17(5,21-16)8-9-18/h9H,6-8H2,1-5H3.
What are the key properties of [2,5,7,8-tetramethyl-2-(2-oxoethyl)-3,4-dihydrochromen-6-yl] acetate?
[2,5,7,8-tetramethyl-2-(2-oxoethyl)-3,4-dihydrochromen-6-yl] acetate has a molecular weight of 290.36 g/mol, XLogP of 3.21, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2,5,7,8-tetramethyl-2-(2-oxoethyl)-3,4-dihydrochromen-6-yl] acetate is sourced from PubChem (CID 21432281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).