4-(1-oxo-3,4-dihydro-2H-naphthalen-2-yl)cyclohexane-1,3-dione

C16H16O3 — CID 163897709

IUPAC4-(1-oxo-3,4-dihydro-2H-naphthalen-2-yl)cyclohexane-1,3-dione
SMILESO=C1CCC(C2CCc3ccccc3C2=O)C(=O)C1
InChIInChI=1S/C16H16O3/c17-11-6-8-13(15(18)9-11)14-7-5-10-3-1-2-4-12(10)16(14)19/h1-4,13-14H,5-9H2
InChIKeyTUIHXEBNUYMWLO-UHFFFAOYSA-N
MW256.30 g/mol
LogP2.37
Rot. Bonds1

About 4-(1-oxo-3,4-dihydro-2H-naphthalen-2-yl)cyclohexane-1,3-dione

4-(1-oxo-3,4-dihydro-2H-naphthalen-2-yl)cyclohexane-1,3-dione (PubChem CID 163897709) has the molecular formula C16H16O3 and a molecular weight of 256.30 g/mol. Its IUPAC name is 4-(1-oxo-3,4-dihydro-2H-naphthalen-2-yl)cyclohexane-1,3-dione.

Molecular Properties

Compound Name4-(1-oxo-3,4-dihydro-2H-naphthalen-2-yl)cyclohexane-1,3-dione
PubChem CID163897709
Molecular FormulaC16H16O3
Molecular Weight256.30 g/mol
Exact Mass256.11
IUPAC Name4-(1-oxo-3,4-dihydro-2H-naphthalen-2-yl)cyclohexane-1,3-dione
SMILESO=C1CCC(C2CCc3ccccc3C2=O)C(=O)C1
InChIInChI=1S/C16H16O3/c17-11-6-8-13(15(18)9-11)14-7-5-10-3-1-2-4-12(10)16(14)19/h1-4,13-14H,5-9H2
InChIKeyTUIHXEBNUYMWLO-UHFFFAOYSA-N
XLogP2.37
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.30
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

2-(2-oxocyclobutyl)-3,4-dihydro-2H-naphthalen-1-one
CID 13419689
4-(1-methylidene-3-oxoinden-2-yl)cyclohexane-1,3-dione
CID 167404719
(3R,8S)-tricyclo[9.4.0.03,8]pentadeca-1(15),11,13-trien-2-one
CID 169445455
4,4a,9,9a-tetrahydro-3H-anthracene-1,2,10-trione
CID 123667942
(2R)-1-oxo-3,4-dihydro-2H-naphthalene-2-carbaldehyde
CID 98051177
2-(2,4-dioxocyclohexyl)-4-methylindene-1,3-dione
CID 176626118
2-(cyclopropylmethyl)-3,4-dihydro-2H-naphthalen-1-one
CID 79429212
6-(2-hydroxycyclopentyl)-6,7,8,9-tetrahydrobenzo[7]annulen-5-one
CID 79428260
2-[(1S)-1-hydroxyethyl]-3,4-dihydro-2H-naphthalen-1-one
CID 100977502
2-propyl-3,4-dihydro-2H-naphthalen-1-one
CID 10877906
(2S)-2-(2-fluorophenyl)-3,4-dihydro-2H-naphthalen-1-one
CID 125478212
(2S)-2-(2-chlorophenyl)-3,4-dihydro-2H-naphthalen-1-one
CID 129404838

Frequently Asked Questions

What is the IUPAC name of 4-(1-oxo-3,4-dihydro-2H-naphthalen-2-yl)cyclohexane-1,3-dione?
The IUPAC name of 4-(1-oxo-3,4-dihydro-2H-naphthalen-2-yl)cyclohexane-1,3-dione (CID 163897709) is 4-(1-oxo-3,4-dihydro-2H-naphthalen-2-yl)cyclohexane-1,3-dione.
What is the SMILES notation for 4-(1-oxo-3,4-dihydro-2H-naphthalen-2-yl)cyclohexane-1,3-dione?
The canonical SMILES for 4-(1-oxo-3,4-dihydro-2H-naphthalen-2-yl)cyclohexane-1,3-dione is O=C1CCC(C2CCc3ccccc3C2=O)C(=O)C1.
What is the InChIKey of 4-(1-oxo-3,4-dihydro-2H-naphthalen-2-yl)cyclohexane-1,3-dione?
The InChIKey is TUIHXEBNUYMWLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16O3/c17-11-6-8-13(15(18)9-11)14-7-5-10-3-1-2-4-12(10)16(14)19/h1-4,13-14H,5-9H2.
What are the key properties of 4-(1-oxo-3,4-dihydro-2H-naphthalen-2-yl)cyclohexane-1,3-dione?
4-(1-oxo-3,4-dihydro-2H-naphthalen-2-yl)cyclohexane-1,3-dione has a molecular weight of 256.30 g/mol, XLogP of 2.37, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-oxo-3,4-dihydro-2H-naphthalen-2-yl)cyclohexane-1,3-dione is sourced from PubChem (CID 163897709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).