2-(1-ethylcyclohexa-2,4-dien-1-yl)-5,5-bis(2-methylpropyl)-1,3-dioxane-4,6-dione

C20H30O4 — CID 150212551

IUPAC2-(1-ethylcyclohexa-2,4-dien-1-yl)-5,5-bis(2-methylpropyl)-1,3-dioxane-4,6-dione
SMILESCCC1(C2OC(=O)C(CC(C)C)(CC(C)C)C(=O)O2)C=CC=CC1
InChIInChI=1S/C20H30O4/c1-6-19(10-8-7-9-11-19)18-23-16(21)20(12-14(2)3,13-15(4)5)17(22)24-18/h7-10,14-15,18H,6,11-13H2,1-5H3
InChIKeyFRUIJQAZYOVHEU-UHFFFAOYSA-N
MW334.46 g/mol
LogP4.40
Rot. Bonds6

About 2-(1-ethylcyclohexa-2,4-dien-1-yl)-5,5-bis(2-methylpropyl)-1,3-dioxane-4,6-dione

2-(1-ethylcyclohexa-2,4-dien-1-yl)-5,5-bis(2-methylpropyl)-1,3-dioxane-4,6-dione (PubChem CID 150212551) has the molecular formula C20H30O4 and a molecular weight of 334.46 g/mol. Its IUPAC name is 2-(1-ethylcyclohexa-2,4-dien-1-yl)-5,5-bis(2-methylpropyl)-1,3-dioxane-4,6-dione.

Molecular Properties

Compound Name2-(1-ethylcyclohexa-2,4-dien-1-yl)-5,5-bis(2-methylpropyl)-1,3-dioxane-4,6-dione
PubChem CID150212551
Molecular FormulaC20H30O4
Molecular Weight334.46 g/mol
Exact Mass334.21
IUPAC Name2-(1-ethylcyclohexa-2,4-dien-1-yl)-5,5-bis(2-methylpropyl)-1,3-dioxane-4,6-dione
SMILESCCC1(C2OC(=O)C(CC(C)C)(CC(C)C)C(=O)O2)C=CC=CC1
InChIInChI=1S/C20H30O4/c1-6-19(10-8-7-9-11-19)18-23-16(21)20(12-14(2)3,13-15(4)5)17(22)24-18/h7-10,14-15,18H,6,11-13H2,1-5H3
InChIKeyFRUIJQAZYOVHEU-UHFFFAOYSA-N
XLogP4.40
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.46
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-(1-ethylcyclohexa-2,4-dien-1-yl)-5,5-bis(2-methylpropyl)-1,3-dioxane-4,6-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 2-[(1S)-1-[(3S)-2-oxopiperidin-3-yl]cyclohexa-2,4-dien-1-yl]acetate
CID 124639493
2-[(1S)-1-ethylcyclohexa-2,4-dien-1-yl]-6-oxa-2-azabicyclo[3.2.1]octan-7-one
CID 175524971
5-methyl-3-[2-[(1S)-1-methylcyclohexa-2,4-dien-1-yl]ethyl]-1,3-oxazolidine-2,4-dione
CID 21150456
2-ethoxy-5,5-diethyl-1,3-dioxane-4,6-dione
CID 54553767
5-ethyl-5-iodocyclohexa-1,3-diene
CID 70550002
(1R)-1-ethylcyclohexa-2,4-dien-1-amine
CID 44624339
(5R)-5-(1-methylcyclohexa-2,4-dien-1-yl)-3-propan-2-yl-1,3-oxazolidin-2-one
CID 166755310
(3S,5S)-3-methyl-3-(2-methylpropyl)-5-phenylmorpholin-2-one;hydrochloride
CID 163323645
(1S)-1-ethyl-N-methylcyclohexa-2,4-dien-1-amine
CID 66989053
[(1R)-1-ethylcyclohexa-2,4-dien-1-yl]methanamine
CID 139999917
1-(1-ethylcyclohexa-2,4-dien-1-yl)-3-methyl-2,5-dihydro-1λ5-phosphole 1-oxide
CID 69244855
[(1S)-1-cyclohexylcyclohexa-2,4-dien-1-yl]methanol
CID 141254787

Frequently Asked Questions

What is the IUPAC name of 2-(1-ethylcyclohexa-2,4-dien-1-yl)-5,5-bis(2-methylpropyl)-1,3-dioxane-4,6-dione?
The IUPAC name of 2-(1-ethylcyclohexa-2,4-dien-1-yl)-5,5-bis(2-methylpropyl)-1,3-dioxane-4,6-dione (CID 150212551) is 2-(1-ethylcyclohexa-2,4-dien-1-yl)-5,5-bis(2-methylpropyl)-1,3-dioxane-4,6-dione.
What is the SMILES notation for 2-(1-ethylcyclohexa-2,4-dien-1-yl)-5,5-bis(2-methylpropyl)-1,3-dioxane-4,6-dione?
The canonical SMILES for 2-(1-ethylcyclohexa-2,4-dien-1-yl)-5,5-bis(2-methylpropyl)-1,3-dioxane-4,6-dione is CCC1(C2OC(=O)C(CC(C)C)(CC(C)C)C(=O)O2)C=CC=CC1.
What is the InChIKey of 2-(1-ethylcyclohexa-2,4-dien-1-yl)-5,5-bis(2-methylpropyl)-1,3-dioxane-4,6-dione?
The InChIKey is FRUIJQAZYOVHEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30O4/c1-6-19(10-8-7-9-11-19)18-23-16(21)20(12-14(2)3,13-15(4)5)17(22)24-18/h7-10,14-15,18H,6,11-13H2,1-5H3.
What are the key properties of 2-(1-ethylcyclohexa-2,4-dien-1-yl)-5,5-bis(2-methylpropyl)-1,3-dioxane-4,6-dione?
2-(1-ethylcyclohexa-2,4-dien-1-yl)-5,5-bis(2-methylpropyl)-1,3-dioxane-4,6-dione has a molecular weight of 334.46 g/mol, XLogP of 4.40, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-ethylcyclohexa-2,4-dien-1-yl)-5,5-bis(2-methylpropyl)-1,3-dioxane-4,6-dione is sourced from PubChem (CID 150212551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).