2,3-dihydro-1H-inden-1-yl 2-methylbutanoate

C14H18O2 — CID 59254180

IUPAC2,3-dihydro-1H-inden-1-yl 2-methylbutanoate
SMILESCCC(C)C(=O)OC1CCc2ccccc21
InChIInChI=1S/C14H18O2/c1-3-10(2)14(15)16-13-9-8-11-6-4-5-7-12(11)13/h4-7,10,13H,3,8-9H2,1-2H3
InChIKeyRENSZNACJHROJT-UHFFFAOYSA-N
MW218.30 g/mol
LogP3.26
Rot. Bonds3

About 2,3-dihydro-1H-inden-1-yl 2-methylbutanoate

2,3-dihydro-1H-inden-1-yl 2-methylbutanoate (PubChem CID 59254180) has the molecular formula C14H18O2 and a molecular weight of 218.30 g/mol. Its IUPAC name is 2,3-dihydro-1H-inden-1-yl 2-methylbutanoate.

Molecular Properties

Compound Name2,3-dihydro-1H-inden-1-yl 2-methylbutanoate
PubChem CID59254180
Molecular FormulaC14H18O2
Molecular Weight218.30 g/mol
Exact Mass218.13
IUPAC Name2,3-dihydro-1H-inden-1-yl 2-methylbutanoate
SMILESCCC(C)C(=O)OC1CCc2ccccc21
InChIInChI=1S/C14H18O2/c1-3-10(2)14(15)16-13-9-8-11-6-4-5-7-12(11)13/h4-7,10,13H,3,8-9H2,1-2H3
InChIKeyRENSZNACJHROJT-UHFFFAOYSA-N
XLogP3.26
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.30
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2,3-dihydro-1H-inden-1-yl 2-methylbutanoate?
The IUPAC name of 2,3-dihydro-1H-inden-1-yl 2-methylbutanoate (CID 59254180) is 2,3-dihydro-1H-inden-1-yl 2-methylbutanoate.
What is the SMILES notation for 2,3-dihydro-1H-inden-1-yl 2-methylbutanoate?
The canonical SMILES for 2,3-dihydro-1H-inden-1-yl 2-methylbutanoate is CCC(C)C(=O)OC1CCc2ccccc21.
What is the InChIKey of 2,3-dihydro-1H-inden-1-yl 2-methylbutanoate?
The InChIKey is RENSZNACJHROJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O2/c1-3-10(2)14(15)16-13-9-8-11-6-4-5-7-12(11)13/h4-7,10,13H,3,8-9H2,1-2H3.
What are the key properties of 2,3-dihydro-1H-inden-1-yl 2-methylbutanoate?
2,3-dihydro-1H-inden-1-yl 2-methylbutanoate has a molecular weight of 218.30 g/mol, XLogP of 3.26, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydro-1H-inden-1-yl 2-methylbutanoate is sourced from PubChem (CID 59254180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).