ethyl 2-(1-hydroxy-2,3-dihydroinden-1-yl)pentanoate

C16H22O3 — CID 83043699

IUPACethyl 2-(1-hydroxy-2,3-dihydroinden-1-yl)pentanoate
SMILESCCCC(C(=O)OCC)C1(O)CCc2ccccc21
InChIInChI=1S/C16H22O3/c1-3-7-14(15(17)19-4-2)16(18)11-10-12-8-5-6-9-13(12)16/h5-6,8-9,14,18H,3-4,7,10-11H2,1-2H3
InChIKeyDCJVAGKIXWGQHQ-UHFFFAOYSA-N
MW262.35 g/mol
LogP2.80
Rot. Bonds5

About ethyl 2-(1-hydroxy-2,3-dihydroinden-1-yl)pentanoate

ethyl 2-(1-hydroxy-2,3-dihydroinden-1-yl)pentanoate (PubChem CID 83043699) has the molecular formula C16H22O3 and a molecular weight of 262.35 g/mol. Its IUPAC name is ethyl 2-(1-hydroxy-2,3-dihydroinden-1-yl)pentanoate.

Molecular Properties

Compound Nameethyl 2-(1-hydroxy-2,3-dihydroinden-1-yl)pentanoate
PubChem CID83043699
Molecular FormulaC16H22O3
Molecular Weight262.35 g/mol
Exact Mass262.16
IUPAC Nameethyl 2-(1-hydroxy-2,3-dihydroinden-1-yl)pentanoate
SMILESCCCC(C(=O)OCC)C1(O)CCc2ccccc21
InChIInChI=1S/C16H22O3/c1-3-7-14(15(17)19-4-2)16(18)11-10-12-8-5-6-9-13(12)16/h5-6,8-9,14,18H,3-4,7,10-11H2,1-2H3
InChIKeyDCJVAGKIXWGQHQ-UHFFFAOYSA-N
XLogP2.80
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.35
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(1-hydroxy-2,3-dihydroinden-1-yl)pentanoate?
The IUPAC name of ethyl 2-(1-hydroxy-2,3-dihydroinden-1-yl)pentanoate (CID 83043699) is ethyl 2-(1-hydroxy-2,3-dihydroinden-1-yl)pentanoate.
What is the SMILES notation for ethyl 2-(1-hydroxy-2,3-dihydroinden-1-yl)pentanoate?
The canonical SMILES for ethyl 2-(1-hydroxy-2,3-dihydroinden-1-yl)pentanoate is CCCC(C(=O)OCC)C1(O)CCc2ccccc21.
What is the InChIKey of ethyl 2-(1-hydroxy-2,3-dihydroinden-1-yl)pentanoate?
The InChIKey is DCJVAGKIXWGQHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O3/c1-3-7-14(15(17)19-4-2)16(18)11-10-12-8-5-6-9-13(12)16/h5-6,8-9,14,18H,3-4,7,10-11H2,1-2H3.
What are the key properties of ethyl 2-(1-hydroxy-2,3-dihydroinden-1-yl)pentanoate?
ethyl 2-(1-hydroxy-2,3-dihydroinden-1-yl)pentanoate has a molecular weight of 262.35 g/mol, XLogP of 2.80, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(1-hydroxy-2,3-dihydroinden-1-yl)pentanoate is sourced from PubChem (CID 83043699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).