5,5-diethyl-2-(1-hexylcyclohexa-2,4-dien-1-yl)-1,3-dioxane-4,6-dione

C20H30O4 — CID 152696726

IUPAC5,5-diethyl-2-(1-hexylcyclohexa-2,4-dien-1-yl)-1,3-dioxane-4,6-dione
SMILESCCCCCCC1(C2OC(=O)C(CC)(CC)C(=O)O2)C=CC=CC1
InChIInChI=1S/C20H30O4/c1-4-7-8-10-13-19(14-11-9-12-15-19)18-23-16(21)20(5-2,6-3)17(22)24-18/h9,11-12,14,18H,4-8,10,13,15H2,1-3H3
InChIKeyZQSGFASIPPMQLN-UHFFFAOYSA-N
MW334.46 g/mol
LogP4.69
Rot. Bonds8

About 5,5-diethyl-2-(1-hexylcyclohexa-2,4-dien-1-yl)-1,3-dioxane-4,6-dione

5,5-diethyl-2-(1-hexylcyclohexa-2,4-dien-1-yl)-1,3-dioxane-4,6-dione (PubChem CID 152696726) has the molecular formula C20H30O4 and a molecular weight of 334.46 g/mol. Its IUPAC name is 5,5-diethyl-2-(1-hexylcyclohexa-2,4-dien-1-yl)-1,3-dioxane-4,6-dione.

Molecular Properties

Compound Name5,5-diethyl-2-(1-hexylcyclohexa-2,4-dien-1-yl)-1,3-dioxane-4,6-dione
PubChem CID152696726
Molecular FormulaC20H30O4
Molecular Weight334.46 g/mol
Exact Mass334.21
IUPAC Name5,5-diethyl-2-(1-hexylcyclohexa-2,4-dien-1-yl)-1,3-dioxane-4,6-dione
SMILESCCCCCCC1(C2OC(=O)C(CC)(CC)C(=O)O2)C=CC=CC1
InChIInChI=1S/C20H30O4/c1-4-7-8-10-13-19(14-11-9-12-15-19)18-23-16(21)20(5-2,6-3)17(22)24-18/h9,11-12,14,18H,4-8,10,13,15H2,1-3H3
InChIKeyZQSGFASIPPMQLN-UHFFFAOYSA-N
XLogP4.69
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.46
LogP ≤ 54.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5,5-diethyl-2-(1-hexylcyclohexa-2,4-dien-1-yl)-1,3-dioxane-4,6-dione?
The IUPAC name of 5,5-diethyl-2-(1-hexylcyclohexa-2,4-dien-1-yl)-1,3-dioxane-4,6-dione (CID 152696726) is 5,5-diethyl-2-(1-hexylcyclohexa-2,4-dien-1-yl)-1,3-dioxane-4,6-dione.
What is the SMILES notation for 5,5-diethyl-2-(1-hexylcyclohexa-2,4-dien-1-yl)-1,3-dioxane-4,6-dione?
The canonical SMILES for 5,5-diethyl-2-(1-hexylcyclohexa-2,4-dien-1-yl)-1,3-dioxane-4,6-dione is CCCCCCC1(C2OC(=O)C(CC)(CC)C(=O)O2)C=CC=CC1.
What is the InChIKey of 5,5-diethyl-2-(1-hexylcyclohexa-2,4-dien-1-yl)-1,3-dioxane-4,6-dione?
The InChIKey is ZQSGFASIPPMQLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30O4/c1-4-7-8-10-13-19(14-11-9-12-15-19)18-23-16(21)20(5-2,6-3)17(22)24-18/h9,11-12,14,18H,4-8,10,13,15H2,1-3H3.
What are the key properties of 5,5-diethyl-2-(1-hexylcyclohexa-2,4-dien-1-yl)-1,3-dioxane-4,6-dione?
5,5-diethyl-2-(1-hexylcyclohexa-2,4-dien-1-yl)-1,3-dioxane-4,6-dione has a molecular weight of 334.46 g/mol, XLogP of 4.69, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-diethyl-2-(1-hexylcyclohexa-2,4-dien-1-yl)-1,3-dioxane-4,6-dione is sourced from PubChem (CID 152696726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).