5,5-dibutyl-2-naphthalen-1-yl-1,3-dioxane-4,6-dione

C22H26O4 — CID 151375847

IUPAC5,5-dibutyl-2-naphthalen-1-yl-1,3-dioxane-4,6-dione
SMILESCCCCC1(CCCC)C(=O)OC(c2cccc3ccccc23)OC1=O
InChIInChI=1S/C22H26O4/c1-3-5-14-22(15-6-4-2)20(23)25-19(26-21(22)24)18-13-9-11-16-10-7-8-12-17(16)18/h7-13,19H,3-6,14-15H2,1-2H3
InChIKeyORJYOSYLIRONPX-UHFFFAOYSA-N
MW354.45 g/mol
LogP5.31
Rot. Bonds7

About 5,5-dibutyl-2-naphthalen-1-yl-1,3-dioxane-4,6-dione

5,5-dibutyl-2-naphthalen-1-yl-1,3-dioxane-4,6-dione (PubChem CID 151375847) has the molecular formula C22H26O4 and a molecular weight of 354.45 g/mol. Its IUPAC name is 5,5-dibutyl-2-naphthalen-1-yl-1,3-dioxane-4,6-dione.

Molecular Properties

Compound Name5,5-dibutyl-2-naphthalen-1-yl-1,3-dioxane-4,6-dione
PubChem CID151375847
Molecular FormulaC22H26O4
Molecular Weight354.45 g/mol
Exact Mass354.18
IUPAC Name5,5-dibutyl-2-naphthalen-1-yl-1,3-dioxane-4,6-dione
SMILESCCCCC1(CCCC)C(=O)OC(c2cccc3ccccc23)OC1=O
InChIInChI=1S/C22H26O4/c1-3-5-14-22(15-6-4-2)20(23)25-19(26-21(22)24)18-13-9-11-16-10-7-8-12-17(16)18/h7-13,19H,3-6,14-15H2,1-2H3
InChIKeyORJYOSYLIRONPX-UHFFFAOYSA-N
XLogP5.31
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.45
LogP ≤ 55.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 5,5-dibutyl-2-naphthalen-1-yl-1,3-dioxane-4,6-dione with MolForge

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Related Compounds

5-butyl-5-(naphthalen-1-ylmethyl)-1,3-diazinane-2,4,6-trione
CID 24834094
2-naphthalen-1-yl-4-propyl-2H-furan-5-one
CID 101086940
2-naphthalen-1-yl-1,3-dioxole
CID 67839712
2,2-dimethyl-3-naphthalen-1-yloxirane
CID 116864134
5-naphthalen-1-yl-1,3-oxazolidin-2-one
CID 13152451
3-[(Z)-1-bromohept-2-en-2-yl]-4-methyl-2-naphthalen-1-yl-2H-furan-5-one
CID 101430379
3-methyl-2-naphthalen-1-yl-2H-azirine
CID 11217607
heptane;phenanthrene
CID 157482146
4-tert-butyl-5-naphthalen-1-yl-5H-1,3-oxazol-2-one
CID 166071163
13-butyl-12,25-dioxahexacyclo[11.11.1.02,11.04,9.015,24.016,21]pentacosa-2(11),4,6,8,15(24),16,18,20,22-nonaene-3,10-dione
CID 74340057
(5S)-3-methylidene-5-naphthalen-1-yloxolan-2-one
CID 102168852
3,3-dimethyl-4-naphthalen-1-yl-6-phenyl-4H-pyran-2-one
CID 71420550

Frequently Asked Questions

What is the IUPAC name of 5,5-dibutyl-2-naphthalen-1-yl-1,3-dioxane-4,6-dione?
The IUPAC name of 5,5-dibutyl-2-naphthalen-1-yl-1,3-dioxane-4,6-dione (CID 151375847) is 5,5-dibutyl-2-naphthalen-1-yl-1,3-dioxane-4,6-dione.
What is the SMILES notation for 5,5-dibutyl-2-naphthalen-1-yl-1,3-dioxane-4,6-dione?
The canonical SMILES for 5,5-dibutyl-2-naphthalen-1-yl-1,3-dioxane-4,6-dione is CCCCC1(CCCC)C(=O)OC(c2cccc3ccccc23)OC1=O.
What is the InChIKey of 5,5-dibutyl-2-naphthalen-1-yl-1,3-dioxane-4,6-dione?
The InChIKey is ORJYOSYLIRONPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26O4/c1-3-5-14-22(15-6-4-2)20(23)25-19(26-21(22)24)18-13-9-11-16-10-7-8-12-17(16)18/h7-13,19H,3-6,14-15H2,1-2H3.
What are the key properties of 5,5-dibutyl-2-naphthalen-1-yl-1,3-dioxane-4,6-dione?
5,5-dibutyl-2-naphthalen-1-yl-1,3-dioxane-4,6-dione has a molecular weight of 354.45 g/mol, XLogP of 5.31, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-dibutyl-2-naphthalen-1-yl-1,3-dioxane-4,6-dione is sourced from PubChem (CID 151375847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).