2-(1-hydroxy-2,4,6-trimethyl-3-oxo-1,2-dihydroinden-5-yl)ethyl acetate

C16H20O4 — CID 5316039

IUPAC2-(1-hydroxy-2,4,6-trimethyl-3-oxo-1,2-dihydroinden-5-yl)ethyl acetate
SMILESCC(=O)OCCc1c(C)cc2c(c1C)C(=O)C(C)C2O
InChIInChI=1S/C16H20O4/c1-8-7-13-14(16(19)10(3)15(13)18)9(2)12(8)5-6-20-11(4)17/h7,10,15,18H,5-6H2,1-4H3
InChIKeyKBPAOKSMUDDOIN-UHFFFAOYSA-N
MW276.33 g/mol
LogP2.27
Rot. Bonds3

About 2-(1-hydroxy-2,4,6-trimethyl-3-oxo-1,2-dihydroinden-5-yl)ethyl acetate

2-(1-hydroxy-2,4,6-trimethyl-3-oxo-1,2-dihydroinden-5-yl)ethyl acetate (PubChem CID 5316039) has the molecular formula C16H20O4 and a molecular weight of 276.33 g/mol. Its IUPAC name is 2-(1-hydroxy-2,4,6-trimethyl-3-oxo-1,2-dihydroinden-5-yl)ethyl acetate.

Molecular Properties

Compound Name2-(1-hydroxy-2,4,6-trimethyl-3-oxo-1,2-dihydroinden-5-yl)ethyl acetate
PubChem CID5316039
Molecular FormulaC16H20O4
Molecular Weight276.33 g/mol
Exact Mass276.14
IUPAC Name2-(1-hydroxy-2,4,6-trimethyl-3-oxo-1,2-dihydroinden-5-yl)ethyl acetate
SMILESCC(=O)OCCc1c(C)cc2c(c1C)C(=O)C(C)C2O
InChIInChI=1S/C16H20O4/c1-8-7-13-14(16(19)10(3)15(13)18)9(2)12(8)5-6-20-11(4)17/h7,10,15,18H,5-6H2,1-4H3
InChIKeyKBPAOKSMUDDOIN-UHFFFAOYSA-N
XLogP2.27
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.33
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(1-hydroxy-2,4,6-trimethyl-3-oxo-1,2-dihydroinden-5-yl)ethyl acetate?
The IUPAC name of 2-(1-hydroxy-2,4,6-trimethyl-3-oxo-1,2-dihydroinden-5-yl)ethyl acetate (CID 5316039) is 2-(1-hydroxy-2,4,6-trimethyl-3-oxo-1,2-dihydroinden-5-yl)ethyl acetate.
What is the SMILES notation for 2-(1-hydroxy-2,4,6-trimethyl-3-oxo-1,2-dihydroinden-5-yl)ethyl acetate?
The canonical SMILES for 2-(1-hydroxy-2,4,6-trimethyl-3-oxo-1,2-dihydroinden-5-yl)ethyl acetate is CC(=O)OCCc1c(C)cc2c(c1C)C(=O)C(C)C2O.
What is the InChIKey of 2-(1-hydroxy-2,4,6-trimethyl-3-oxo-1,2-dihydroinden-5-yl)ethyl acetate?
The InChIKey is KBPAOKSMUDDOIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20O4/c1-8-7-13-14(16(19)10(3)15(13)18)9(2)12(8)5-6-20-11(4)17/h7,10,15,18H,5-6H2,1-4H3.
What are the key properties of 2-(1-hydroxy-2,4,6-trimethyl-3-oxo-1,2-dihydroinden-5-yl)ethyl acetate?
2-(1-hydroxy-2,4,6-trimethyl-3-oxo-1,2-dihydroinden-5-yl)ethyl acetate has a molecular weight of 276.33 g/mol, XLogP of 2.27, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-hydroxy-2,4,6-trimethyl-3-oxo-1,2-dihydroinden-5-yl)ethyl acetate is sourced from PubChem (CID 5316039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).