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

C14H18O4 — CID 154269912

IUPAC2-(1-butylcyclohexa-2,4-dien-1-yl)-1,3-dioxane-4,6-dione
SMILESCCCCC1(C2OC(=O)CC(=O)O2)C=CC=CC1
InChIInChI=1S/C14H18O4/c1-2-3-7-14(8-5-4-6-9-14)13-17-11(15)10-12(16)18-13/h4-6,8,13H,2-3,7,9-10H2,1H3
InChIKeyPILVWGBWJKKKRA-UHFFFAOYSA-N
MW250.29 g/mol
LogP2.50
Rot. Bonds4

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

2-(1-butylcyclohexa-2,4-dien-1-yl)-1,3-dioxane-4,6-dione (PubChem CID 154269912) has the molecular formula C14H18O4 and a molecular weight of 250.29 g/mol. Its IUPAC name is 2-(1-butylcyclohexa-2,4-dien-1-yl)-1,3-dioxane-4,6-dione.

Molecular Properties

Compound Name2-(1-butylcyclohexa-2,4-dien-1-yl)-1,3-dioxane-4,6-dione
PubChem CID154269912
Molecular FormulaC14H18O4
Molecular Weight250.29 g/mol
Exact Mass250.12
IUPAC Name2-(1-butylcyclohexa-2,4-dien-1-yl)-1,3-dioxane-4,6-dione
SMILESCCCCC1(C2OC(=O)CC(=O)O2)C=CC=CC1
InChIInChI=1S/C14H18O4/c1-2-3-7-14(8-5-4-6-9-14)13-17-11(15)10-12(16)18-13/h4-6,8,13H,2-3,7,9-10H2,1H3
InChIKeyPILVWGBWJKKKRA-UHFFFAOYSA-N
XLogP2.50
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.29
LogP ≤ 52.50
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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Related Compounds

Methyl 2-(3,9-dimethyl-2,4-dioxaspiro[5.5]undec-8-en-3-yl)acetate
CID 927451
5,5-Bis(2-methylpropyl)-2-[1-(2-methylpropyl)cyclohexa-2,4-dien-1-yl]-1,3-dioxane-4,6-dione
CID 149607858
2-(1-Ethylcyclohexa-2,4-dien-1-yl)-5,5-bis(2-methylpropyl)-1,3-dioxane-4,6-dione
CID 150212551
2-(1-Methylcyclohexa-2,4-dien-1-yl)-5,5-bis(2-methylpropyl)-1,3-dioxane-4,6-dione
CID 151000508
3-[(1-Butylcyclohexa-2,4-dien-1-yl)-(2-carboxyacetyl)oxymethoxy]-3-oxopropanoic acid
CID 152642902
5,5-Diethyl-2-(1-hexylcyclohexa-2,4-dien-1-yl)-1,3-dioxane-4,6-dione
CID 152696726
2-(1-Propylcyclohexa-2,4-dien-1-yl)-1,3-dioxane-4,6-dione
CID 154238387
2-(1-Propan-2-ylcyclohexa-2,4-dien-1-yl)-1,3-dioxane-4,6-dione
CID 154267374
2-(1-Ethylcyclohexa-2,4-dien-1-yl)-1,3-dioxane-4,6-dione
CID 154269998
2-(1-Methylcyclohexa-2,4-dien-1-yl)-1,3-dioxane-4,6-dione
CID 154287052
2-(1-Tert-butylcyclohexa-2,4-dien-1-yl)-1,3-dioxane-4,6-dione
CID 154291986
2-[1-(2-Methylpropyl)cyclohexa-2,4-dien-1-yl]-1,3-dioxane-4,6-dione
CID 154319390

Frequently Asked Questions

What is the IUPAC name of 2-(1-butylcyclohexa-2,4-dien-1-yl)-1,3-dioxane-4,6-dione?
The IUPAC name of 2-(1-butylcyclohexa-2,4-dien-1-yl)-1,3-dioxane-4,6-dione (CID 154269912) is 2-(1-butylcyclohexa-2,4-dien-1-yl)-1,3-dioxane-4,6-dione.
What is the SMILES notation for 2-(1-butylcyclohexa-2,4-dien-1-yl)-1,3-dioxane-4,6-dione?
The canonical SMILES for 2-(1-butylcyclohexa-2,4-dien-1-yl)-1,3-dioxane-4,6-dione is CCCCC1(C2OC(=O)CC(=O)O2)C=CC=CC1.
What is the InChIKey of 2-(1-butylcyclohexa-2,4-dien-1-yl)-1,3-dioxane-4,6-dione?
The InChIKey is PILVWGBWJKKKRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O4/c1-2-3-7-14(8-5-4-6-9-14)13-17-11(15)10-12(16)18-13/h4-6,8,13H,2-3,7,9-10H2,1H3.
What are the key properties of 2-(1-butylcyclohexa-2,4-dien-1-yl)-1,3-dioxane-4,6-dione?
2-(1-butylcyclohexa-2,4-dien-1-yl)-1,3-dioxane-4,6-dione has a molecular weight of 250.29 g/mol, XLogP of 2.50, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-butylcyclohexa-2,4-dien-1-yl)-1,3-dioxane-4,6-dione is sourced from PubChem (CID 154269912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).