2-(3-butyl-6-methyl-1H-inden-1-yl)acetate

C16H19O2- — CID 102415425

IUPAC2-(3-butyl-6-methyl-1H-inden-1-yl)acetate
SMILESCCCCC1=CC(CC(=O)[O-])c2cc(C)ccc21
InChIInChI=1S/C16H20O2/c1-3-4-5-12-9-13(10-16(17)18)15-8-11(2)6-7-14(12)15/h6-9,13H,3-5,10H2,1-2H3,(H,17,18)/p-1
InChIKeyOITSLMPKQTVEFQ-UHFFFAOYSA-M
MW243.33 g/mol
LogP2.81
Rot. Bonds5

About 2-(3-butyl-6-methyl-1H-inden-1-yl)acetate

2-(3-butyl-6-methyl-1H-inden-1-yl)acetate (PubChem CID 102415425) has the molecular formula C16H19O2- and a molecular weight of 243.33 g/mol. Its IUPAC name is 2-(3-butyl-6-methyl-1H-inden-1-yl)acetate.

Molecular Properties

Compound Name2-(3-butyl-6-methyl-1H-inden-1-yl)acetate
PubChem CID102415425
Molecular FormulaC16H19O2-
Molecular Weight243.33 g/mol
Exact Mass243.14
IUPAC Name2-(3-butyl-6-methyl-1H-inden-1-yl)acetate
SMILESCCCCC1=CC(CC(=O)[O-])c2cc(C)ccc21
InChIInChI=1S/C16H20O2/c1-3-4-5-12-9-13(10-16(17)18)15-8-11(2)6-7-14(12)15/h6-9,13H,3-5,10H2,1-2H3,(H,17,18)/p-1
InChIKeyOITSLMPKQTVEFQ-UHFFFAOYSA-M
XLogP2.81
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.33
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(3-butyl-6-methyl-1H-inden-1-yl)acetate?
The IUPAC name of 2-(3-butyl-6-methyl-1H-inden-1-yl)acetate (CID 102415425) is 2-(3-butyl-6-methyl-1H-inden-1-yl)acetate.
What is the SMILES notation for 2-(3-butyl-6-methyl-1H-inden-1-yl)acetate?
The canonical SMILES for 2-(3-butyl-6-methyl-1H-inden-1-yl)acetate is CCCCC1=CC(CC(=O)[O-])c2cc(C)ccc21.
What is the InChIKey of 2-(3-butyl-6-methyl-1H-inden-1-yl)acetate?
The InChIKey is OITSLMPKQTVEFQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H20O2/c1-3-4-5-12-9-13(10-16(17)18)15-8-11(2)6-7-14(12)15/h6-9,13H,3-5,10H2,1-2H3,(H,17,18)/p-1.
What are the key properties of 2-(3-butyl-6-methyl-1H-inden-1-yl)acetate?
2-(3-butyl-6-methyl-1H-inden-1-yl)acetate has a molecular weight of 243.33 g/mol, XLogP of 2.81, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-butyl-6-methyl-1H-inden-1-yl)acetate is sourced from PubChem (CID 102415425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).