2-butyl-2-(6-butyl-1-tert-butylcyclohexa-2,4-dien-1-yl)-1,3-dioxane-4,6-dione

C22H34O4 — CID 166060744

IUPAC2-butyl-2-(6-butyl-1-tert-butylcyclohexa-2,4-dien-1-yl)-1,3-dioxane-4,6-dione
SMILESCCCCC1C=CC=CC1(C(C)(C)C)C1(CCCC)OC(=O)CC(=O)O1
InChIInChI=1S/C22H34O4/c1-6-8-12-17-13-10-11-14-21(17,20(3,4)5)22(15-9-7-2)25-18(23)16-19(24)26-22/h10-11,13-14,17H,6-9,12,15-16H2,1-5H3
InChIKeyIPIPCPSRUHUUMT-UHFFFAOYSA-N
MW362.51 g/mol
LogP5.33
Rot. Bonds7

About 2-butyl-2-(6-butyl-1-tert-butylcyclohexa-2,4-dien-1-yl)-1,3-dioxane-4,6-dione

2-butyl-2-(6-butyl-1-tert-butylcyclohexa-2,4-dien-1-yl)-1,3-dioxane-4,6-dione (PubChem CID 166060744) has the molecular formula C22H34O4 and a molecular weight of 362.51 g/mol. Its IUPAC name is 2-butyl-2-(6-butyl-1-tert-butylcyclohexa-2,4-dien-1-yl)-1,3-dioxane-4,6-dione.

Molecular Properties

Compound Name2-butyl-2-(6-butyl-1-tert-butylcyclohexa-2,4-dien-1-yl)-1,3-dioxane-4,6-dione
PubChem CID166060744
Molecular FormulaC22H34O4
Molecular Weight362.51 g/mol
Exact Mass362.25
IUPAC Name2-butyl-2-(6-butyl-1-tert-butylcyclohexa-2,4-dien-1-yl)-1,3-dioxane-4,6-dione
SMILESCCCCC1C=CC=CC1(C(C)(C)C)C1(CCCC)OC(=O)CC(=O)O1
InChIInChI=1S/C22H34O4/c1-6-8-12-17-13-10-11-14-21(17,20(3,4)5)22(15-9-7-2)25-18(23)16-19(24)26-22/h10-11,13-14,17H,6-9,12,15-16H2,1-5H3
InChIKeyIPIPCPSRUHUUMT-UHFFFAOYSA-N
XLogP5.33
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.51
LogP ≤ 55.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-butyl-2-(6-butyl-1-tert-butylcyclohexa-2,4-dien-1-yl)-1,3-dioxane-4,6-dione?
The IUPAC name of 2-butyl-2-(6-butyl-1-tert-butylcyclohexa-2,4-dien-1-yl)-1,3-dioxane-4,6-dione (CID 166060744) is 2-butyl-2-(6-butyl-1-tert-butylcyclohexa-2,4-dien-1-yl)-1,3-dioxane-4,6-dione.
What is the SMILES notation for 2-butyl-2-(6-butyl-1-tert-butylcyclohexa-2,4-dien-1-yl)-1,3-dioxane-4,6-dione?
The canonical SMILES for 2-butyl-2-(6-butyl-1-tert-butylcyclohexa-2,4-dien-1-yl)-1,3-dioxane-4,6-dione is CCCCC1C=CC=CC1(C(C)(C)C)C1(CCCC)OC(=O)CC(=O)O1.
What is the InChIKey of 2-butyl-2-(6-butyl-1-tert-butylcyclohexa-2,4-dien-1-yl)-1,3-dioxane-4,6-dione?
The InChIKey is IPIPCPSRUHUUMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34O4/c1-6-8-12-17-13-10-11-14-21(17,20(3,4)5)22(15-9-7-2)25-18(23)16-19(24)26-22/h10-11,13-14,17H,6-9,12,15-16H2,1-5H3.
What are the key properties of 2-butyl-2-(6-butyl-1-tert-butylcyclohexa-2,4-dien-1-yl)-1,3-dioxane-4,6-dione?
2-butyl-2-(6-butyl-1-tert-butylcyclohexa-2,4-dien-1-yl)-1,3-dioxane-4,6-dione has a molecular weight of 362.51 g/mol, XLogP of 5.33, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-2-(6-butyl-1-tert-butylcyclohexa-2,4-dien-1-yl)-1,3-dioxane-4,6-dione is sourced from PubChem (CID 166060744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).