[2-(2-oxopentyl)-3,4-dihydro-1H-naphthalen-2-yl] acetate

C17H22O3 — CID 67698999

IUPAC[2-(2-oxopentyl)-3,4-dihydro-1H-naphthalen-2-yl] acetate
SMILESCCCC(=O)CC1(OC(C)=O)CCc2ccccc2C1
InChIInChI=1S/C17H22O3/c1-3-6-16(19)12-17(20-13(2)18)10-9-14-7-4-5-8-15(14)11-17/h4-5,7-8H,3,6,9-12H2,1-2H3
InChIKeyLYPIFKOUABYKEJ-UHFFFAOYSA-N
MW274.36 g/mol
LogP3.24
Rot. Bonds5

About [2-(2-oxopentyl)-3,4-dihydro-1H-naphthalen-2-yl] acetate

[2-(2-oxopentyl)-3,4-dihydro-1H-naphthalen-2-yl] acetate (PubChem CID 67698999) has the molecular formula C17H22O3 and a molecular weight of 274.36 g/mol. Its IUPAC name is [2-(2-oxopentyl)-3,4-dihydro-1H-naphthalen-2-yl] acetate.

Molecular Properties

Compound Name[2-(2-oxopentyl)-3,4-dihydro-1H-naphthalen-2-yl] acetate
PubChem CID67698999
Molecular FormulaC17H22O3
Molecular Weight274.36 g/mol
Exact Mass274.16
IUPAC Name[2-(2-oxopentyl)-3,4-dihydro-1H-naphthalen-2-yl] acetate
SMILESCCCC(=O)CC1(OC(C)=O)CCc2ccccc2C1
InChIInChI=1S/C17H22O3/c1-3-6-16(19)12-17(20-13(2)18)10-9-14-7-4-5-8-15(14)11-17/h4-5,7-8H,3,6,9-12H2,1-2H3
InChIKeyLYPIFKOUABYKEJ-UHFFFAOYSA-N
XLogP3.24
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.36
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [2-(2-oxopentyl)-3,4-dihydro-1H-naphthalen-2-yl] acetate?
The IUPAC name of [2-(2-oxopentyl)-3,4-dihydro-1H-naphthalen-2-yl] acetate (CID 67698999) is [2-(2-oxopentyl)-3,4-dihydro-1H-naphthalen-2-yl] acetate.
What is the SMILES notation for [2-(2-oxopentyl)-3,4-dihydro-1H-naphthalen-2-yl] acetate?
The canonical SMILES for [2-(2-oxopentyl)-3,4-dihydro-1H-naphthalen-2-yl] acetate is CCCC(=O)CC1(OC(C)=O)CCc2ccccc2C1.
What is the InChIKey of [2-(2-oxopentyl)-3,4-dihydro-1H-naphthalen-2-yl] acetate?
The InChIKey is LYPIFKOUABYKEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22O3/c1-3-6-16(19)12-17(20-13(2)18)10-9-14-7-4-5-8-15(14)11-17/h4-5,7-8H,3,6,9-12H2,1-2H3.
What are the key properties of [2-(2-oxopentyl)-3,4-dihydro-1H-naphthalen-2-yl] acetate?
[2-(2-oxopentyl)-3,4-dihydro-1H-naphthalen-2-yl] acetate has a molecular weight of 274.36 g/mol, XLogP of 3.24, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-oxopentyl)-3,4-dihydro-1H-naphthalen-2-yl] acetate is sourced from PubChem (CID 67698999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).