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

C14H18O4 — CID 154291986

IUPAC2-(1-tert-butylcyclohexa-2,4-dien-1-yl)-1,3-dioxane-4,6-dione
SMILESCC(C)(C)C1(C2OC(=O)CC(=O)O2)C=CC=CC1
InChIInChI=1S/C14H18O4/c1-13(2,3)14(7-5-4-6-8-14)12-17-10(15)9-11(16)18-12/h4-7,12H,8-9H2,1-3H3
InChIKeyJEDUXSQIQSETNQ-UHFFFAOYSA-N
MW250.29 g/mol
LogP2.35
Rot. Bonds1

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

2-(1-tert-butylcyclohexa-2,4-dien-1-yl)-1,3-dioxane-4,6-dione (PubChem CID 154291986) has the molecular formula C14H18O4 and a molecular weight of 250.29 g/mol. Its IUPAC name is 2-(1-tert-butylcyclohexa-2,4-dien-1-yl)-1,3-dioxane-4,6-dione.

Molecular Properties

Compound Name2-(1-tert-butylcyclohexa-2,4-dien-1-yl)-1,3-dioxane-4,6-dione
PubChem CID154291986
Molecular FormulaC14H18O4
Molecular Weight250.29 g/mol
Exact Mass250.12
IUPAC Name2-(1-tert-butylcyclohexa-2,4-dien-1-yl)-1,3-dioxane-4,6-dione
SMILESCC(C)(C)C1(C2OC(=O)CC(=O)O2)C=CC=CC1
InChIInChI=1S/C14H18O4/c1-13(2,3)14(7-5-4-6-8-14)12-17-10(15)9-11(16)18-12/h4-7,12H,8-9H2,1-3H3
InChIKeyJEDUXSQIQSETNQ-UHFFFAOYSA-N
XLogP2.35
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.29
LogP ≤ 52.35
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-(1-tert-butylcyclohexa-2,4-dien-1-yl)-1,3-dioxane-4,6-dione?
The IUPAC name of 2-(1-tert-butylcyclohexa-2,4-dien-1-yl)-1,3-dioxane-4,6-dione (CID 154291986) is 2-(1-tert-butylcyclohexa-2,4-dien-1-yl)-1,3-dioxane-4,6-dione.
What is the SMILES notation for 2-(1-tert-butylcyclohexa-2,4-dien-1-yl)-1,3-dioxane-4,6-dione?
The canonical SMILES for 2-(1-tert-butylcyclohexa-2,4-dien-1-yl)-1,3-dioxane-4,6-dione is CC(C)(C)C1(C2OC(=O)CC(=O)O2)C=CC=CC1.
What is the InChIKey of 2-(1-tert-butylcyclohexa-2,4-dien-1-yl)-1,3-dioxane-4,6-dione?
The InChIKey is JEDUXSQIQSETNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O4/c1-13(2,3)14(7-5-4-6-8-14)12-17-10(15)9-11(16)18-12/h4-7,12H,8-9H2,1-3H3.
What are the key properties of 2-(1-tert-butylcyclohexa-2,4-dien-1-yl)-1,3-dioxane-4,6-dione?
2-(1-tert-butylcyclohexa-2,4-dien-1-yl)-1,3-dioxane-4,6-dione has a molecular weight of 250.29 g/mol, XLogP of 2.35, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-tert-butylcyclohexa-2,4-dien-1-yl)-1,3-dioxane-4,6-dione is sourced from PubChem (CID 154291986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).