3-tert-butyl-1-methoxy-2,3a,7-trimethyl-4H-inden-5-one

C17H24O2 — CID 134855042

IUPAC3-tert-butyl-1-methoxy-2,3a,7-trimethyl-4H-inden-5-one
SMILESCOC1=C2C(C)=CC(=O)CC2(C)C(C(C)(C)C)=C1C
InChIInChI=1S/C17H24O2/c1-10-8-12(18)9-17(6)13(10)14(19-7)11(2)15(17)16(3,4)5/h8H,9H2,1-7H3
InChIKeyRDOQLXBRCAONTH-UHFFFAOYSA-N
MW260.38 g/mol
LogP4.19
Rot. Bonds1

About 3-tert-butyl-1-methoxy-2,3a,7-trimethyl-4H-inden-5-one

3-tert-butyl-1-methoxy-2,3a,7-trimethyl-4H-inden-5-one (PubChem CID 134855042) has the molecular formula C17H24O2 and a molecular weight of 260.38 g/mol. Its IUPAC name is 3-tert-butyl-1-methoxy-2,3a,7-trimethyl-4H-inden-5-one.

Molecular Properties

Compound Name3-tert-butyl-1-methoxy-2,3a,7-trimethyl-4H-inden-5-one
PubChem CID134855042
Molecular FormulaC17H24O2
Molecular Weight260.38 g/mol
Exact Mass260.18
IUPAC Name3-tert-butyl-1-methoxy-2,3a,7-trimethyl-4H-inden-5-one
SMILESCOC1=C2C(C)=CC(=O)CC2(C)C(C(C)(C)C)=C1C
InChIInChI=1S/C17H24O2/c1-10-8-12(18)9-17(6)13(10)14(19-7)11(2)15(17)16(3,4)5/h8H,9H2,1-7H3
InChIKeyRDOQLXBRCAONTH-UHFFFAOYSA-N
XLogP4.19
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.38
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-1-methoxy-2,3a,7-trimethyl-4H-inden-5-one?
The IUPAC name of 3-tert-butyl-1-methoxy-2,3a,7-trimethyl-4H-inden-5-one (CID 134855042) is 3-tert-butyl-1-methoxy-2,3a,7-trimethyl-4H-inden-5-one.
What is the SMILES notation for 3-tert-butyl-1-methoxy-2,3a,7-trimethyl-4H-inden-5-one?
The canonical SMILES for 3-tert-butyl-1-methoxy-2,3a,7-trimethyl-4H-inden-5-one is COC1=C2C(C)=CC(=O)CC2(C)C(C(C)(C)C)=C1C.
What is the InChIKey of 3-tert-butyl-1-methoxy-2,3a,7-trimethyl-4H-inden-5-one?
The InChIKey is RDOQLXBRCAONTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24O2/c1-10-8-12(18)9-17(6)13(10)14(19-7)11(2)15(17)16(3,4)5/h8H,9H2,1-7H3.
What are the key properties of 3-tert-butyl-1-methoxy-2,3a,7-trimethyl-4H-inden-5-one?
3-tert-butyl-1-methoxy-2,3a,7-trimethyl-4H-inden-5-one has a molecular weight of 260.38 g/mol, XLogP of 4.19, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-1-methoxy-2,3a,7-trimethyl-4H-inden-5-one is sourced from PubChem (CID 134855042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).