5-tert-butyl-2-ethyl-6-methoxy-2,3-dihydroinden-1-one

C16H22O2 — CID 170070080

IUPAC5-tert-butyl-2-ethyl-6-methoxy-2,3-dihydroinden-1-one
SMILESCCC1Cc2cc(C(C)(C)C)c(OC)cc2C1=O
InChIInChI=1S/C16H22O2/c1-6-10-7-11-8-13(16(2,3)4)14(18-5)9-12(11)15(10)17/h8-10H,6-7H2,1-5H3
InChIKeySTEDKRAOOJNJNQ-UHFFFAOYSA-N
MW246.35 g/mol
LogP3.76
Rot. Bonds2

About 5-tert-butyl-2-ethyl-6-methoxy-2,3-dihydroinden-1-one

5-tert-butyl-2-ethyl-6-methoxy-2,3-dihydroinden-1-one (PubChem CID 170070080) has the molecular formula C16H22O2 and a molecular weight of 246.35 g/mol. Its IUPAC name is 5-tert-butyl-2-ethyl-6-methoxy-2,3-dihydroinden-1-one.

Molecular Properties

Compound Name5-tert-butyl-2-ethyl-6-methoxy-2,3-dihydroinden-1-one
PubChem CID170070080
Molecular FormulaC16H22O2
Molecular Weight246.35 g/mol
Exact Mass246.16
IUPAC Name5-tert-butyl-2-ethyl-6-methoxy-2,3-dihydroinden-1-one
SMILESCCC1Cc2cc(C(C)(C)C)c(OC)cc2C1=O
InChIInChI=1S/C16H22O2/c1-6-10-7-11-8-13(16(2,3)4)14(18-5)9-12(11)15(10)17/h8-10H,6-7H2,1-5H3
InChIKeySTEDKRAOOJNJNQ-UHFFFAOYSA-N
XLogP3.76
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.35
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-2-ethyl-6-methoxy-2,3-dihydroinden-1-one?
The IUPAC name of 5-tert-butyl-2-ethyl-6-methoxy-2,3-dihydroinden-1-one (CID 170070080) is 5-tert-butyl-2-ethyl-6-methoxy-2,3-dihydroinden-1-one.
What is the SMILES notation for 5-tert-butyl-2-ethyl-6-methoxy-2,3-dihydroinden-1-one?
The canonical SMILES for 5-tert-butyl-2-ethyl-6-methoxy-2,3-dihydroinden-1-one is CCC1Cc2cc(C(C)(C)C)c(OC)cc2C1=O.
What is the InChIKey of 5-tert-butyl-2-ethyl-6-methoxy-2,3-dihydroinden-1-one?
The InChIKey is STEDKRAOOJNJNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O2/c1-6-10-7-11-8-13(16(2,3)4)14(18-5)9-12(11)15(10)17/h8-10H,6-7H2,1-5H3.
What are the key properties of 5-tert-butyl-2-ethyl-6-methoxy-2,3-dihydroinden-1-one?
5-tert-butyl-2-ethyl-6-methoxy-2,3-dihydroinden-1-one has a molecular weight of 246.35 g/mol, XLogP of 3.76, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-2-ethyl-6-methoxy-2,3-dihydroinden-1-one is sourced from PubChem (CID 170070080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).