(2S)-2-(4-acetylnaphthalen-1-yl)oxycyclohexan-1-one

C18H18O3 — CID 129361902

IUPAC(2S)-2-(4-acetylnaphthalen-1-yl)oxycyclohexan-1-one
SMILESCC(=O)c1ccc(O[C@H]2CCCCC2=O)c2ccccc12
InChIInChI=1S/C18H18O3/c1-12(19)13-10-11-17(15-7-3-2-6-14(13)15)21-18-9-5-4-8-16(18)20/h2-3,6-7,10-11,18H,4-5,8-9H2,1H3/t18-/m0/s1
InChIKeyZLSPUNNKLNULHW-SFHVURJKSA-N
MW282.34 g/mol
LogP3.93
Rot. Bonds3

About (2S)-2-(4-acetylnaphthalen-1-yl)oxycyclohexan-1-one

(2S)-2-(4-acetylnaphthalen-1-yl)oxycyclohexan-1-one (PubChem CID 129361902) has the molecular formula C18H18O3 and a molecular weight of 282.34 g/mol. Its IUPAC name is (2S)-2-(4-acetylnaphthalen-1-yl)oxycyclohexan-1-one.

Molecular Properties

Compound Name(2S)-2-(4-acetylnaphthalen-1-yl)oxycyclohexan-1-one
PubChem CID129361902
Molecular FormulaC18H18O3
Molecular Weight282.34 g/mol
Exact Mass282.13
IUPAC Name(2S)-2-(4-acetylnaphthalen-1-yl)oxycyclohexan-1-one
SMILESCC(=O)c1ccc(O[C@H]2CCCCC2=O)c2ccccc12
InChIInChI=1S/C18H18O3/c1-12(19)13-10-11-17(15-7-3-2-6-14(13)15)21-18-9-5-4-8-16(18)20/h2-3,6-7,10-11,18H,4-5,8-9H2,1H3/t18-/m0/s1
InChIKeyZLSPUNNKLNULHW-SFHVURJKSA-N
XLogP3.93
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.34
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-(4-acetylnaphthalen-1-yl)oxycyclohexan-1-one?
The IUPAC name of (2S)-2-(4-acetylnaphthalen-1-yl)oxycyclohexan-1-one (CID 129361902) is (2S)-2-(4-acetylnaphthalen-1-yl)oxycyclohexan-1-one.
What is the SMILES notation for (2S)-2-(4-acetylnaphthalen-1-yl)oxycyclohexan-1-one?
The canonical SMILES for (2S)-2-(4-acetylnaphthalen-1-yl)oxycyclohexan-1-one is CC(=O)c1ccc(O[C@H]2CCCCC2=O)c2ccccc12.
What is the InChIKey of (2S)-2-(4-acetylnaphthalen-1-yl)oxycyclohexan-1-one?
The InChIKey is ZLSPUNNKLNULHW-SFHVURJKSA-N. The full InChI is InChI=1S/C18H18O3/c1-12(19)13-10-11-17(15-7-3-2-6-14(13)15)21-18-9-5-4-8-16(18)20/h2-3,6-7,10-11,18H,4-5,8-9H2,1H3/t18-/m0/s1.
What are the key properties of (2S)-2-(4-acetylnaphthalen-1-yl)oxycyclohexan-1-one?
(2S)-2-(4-acetylnaphthalen-1-yl)oxycyclohexan-1-one has a molecular weight of 282.34 g/mol, XLogP of 3.93, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(4-acetylnaphthalen-1-yl)oxycyclohexan-1-one is sourced from PubChem (CID 129361902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).