[4-(2-cyclohexyl-2-oxoethyl)naphthalen-2-yl] acetate

C20H22O3 — CID 102587453

IUPAC[4-(2-cyclohexyl-2-oxoethyl)naphthalen-2-yl] acetate
SMILESCC(=O)Oc1cc(CC(=O)C2CCCCC2)c2ccccc2c1
InChIInChI=1S/C20H22O3/c1-14(21)23-18-11-16-9-5-6-10-19(16)17(12-18)13-20(22)15-7-3-2-4-8-15/h5-6,9-12,15H,2-4,7-8,13H2,1H3
InChIKeyQOGNVFWZLHJFFN-UHFFFAOYSA-N
MW310.39 g/mol
LogP4.46
Rot. Bonds4

About [4-(2-cyclohexyl-2-oxoethyl)naphthalen-2-yl] acetate

[4-(2-cyclohexyl-2-oxoethyl)naphthalen-2-yl] acetate (PubChem CID 102587453) has the molecular formula C20H22O3 and a molecular weight of 310.39 g/mol. Its IUPAC name is [4-(2-cyclohexyl-2-oxoethyl)naphthalen-2-yl] acetate.

Molecular Properties

Compound Name[4-(2-cyclohexyl-2-oxoethyl)naphthalen-2-yl] acetate
PubChem CID102587453
Molecular FormulaC20H22O3
Molecular Weight310.39 g/mol
Exact Mass310.16
IUPAC Name[4-(2-cyclohexyl-2-oxoethyl)naphthalen-2-yl] acetate
SMILESCC(=O)Oc1cc(CC(=O)C2CCCCC2)c2ccccc2c1
InChIInChI=1S/C20H22O3/c1-14(21)23-18-11-16-9-5-6-10-19(16)17(12-18)13-20(22)15-7-3-2-4-8-15/h5-6,9-12,15H,2-4,7-8,13H2,1H3
InChIKeyQOGNVFWZLHJFFN-UHFFFAOYSA-N
XLogP4.46
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.39
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-(2-cyclohexyl-2-oxoethyl)naphthalen-2-yl] acetate?
The IUPAC name of [4-(2-cyclohexyl-2-oxoethyl)naphthalen-2-yl] acetate (CID 102587453) is [4-(2-cyclohexyl-2-oxoethyl)naphthalen-2-yl] acetate.
What is the SMILES notation for [4-(2-cyclohexyl-2-oxoethyl)naphthalen-2-yl] acetate?
The canonical SMILES for [4-(2-cyclohexyl-2-oxoethyl)naphthalen-2-yl] acetate is CC(=O)Oc1cc(CC(=O)C2CCCCC2)c2ccccc2c1.
What is the InChIKey of [4-(2-cyclohexyl-2-oxoethyl)naphthalen-2-yl] acetate?
The InChIKey is QOGNVFWZLHJFFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22O3/c1-14(21)23-18-11-16-9-5-6-10-19(16)17(12-18)13-20(22)15-7-3-2-4-8-15/h5-6,9-12,15H,2-4,7-8,13H2,1H3.
What are the key properties of [4-(2-cyclohexyl-2-oxoethyl)naphthalen-2-yl] acetate?
[4-(2-cyclohexyl-2-oxoethyl)naphthalen-2-yl] acetate has a molecular weight of 310.39 g/mol, XLogP of 4.46, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-cyclohexyl-2-oxoethyl)naphthalen-2-yl] acetate is sourced from PubChem (CID 102587453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).