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

C19H28O4 — CID 151000508

IUPAC2-(1-methylcyclohexa-2,4-dien-1-yl)-5,5-bis(2-methylpropyl)-1,3-dioxane-4,6-dione
SMILESCC(C)CC1(CC(C)C)C(=O)OC(C2(C)C=CC=CC2)OC1=O
InChIInChI=1S/C19H28O4/c1-13(2)11-19(12-14(3)4)15(20)22-17(23-16(19)21)18(5)9-7-6-8-10-18/h6-9,13-14,17H,10-12H2,1-5H3
InChIKeyLTZQPZDZTSSCEK-UHFFFAOYSA-N
MW320.43 g/mol
LogP4.01
Rot. Bonds5

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

2-(1-methylcyclohexa-2,4-dien-1-yl)-5,5-bis(2-methylpropyl)-1,3-dioxane-4,6-dione (PubChem CID 151000508) has the molecular formula C19H28O4 and a molecular weight of 320.43 g/mol. Its IUPAC name is 2-(1-methylcyclohexa-2,4-dien-1-yl)-5,5-bis(2-methylpropyl)-1,3-dioxane-4,6-dione.

Molecular Properties

Compound Name2-(1-methylcyclohexa-2,4-dien-1-yl)-5,5-bis(2-methylpropyl)-1,3-dioxane-4,6-dione
PubChem CID151000508
Molecular FormulaC19H28O4
Molecular Weight320.43 g/mol
Exact Mass320.20
IUPAC Name2-(1-methylcyclohexa-2,4-dien-1-yl)-5,5-bis(2-methylpropyl)-1,3-dioxane-4,6-dione
SMILESCC(C)CC1(CC(C)C)C(=O)OC(C2(C)C=CC=CC2)OC1=O
InChIInChI=1S/C19H28O4/c1-13(2)11-19(12-14(3)4)15(20)22-17(23-16(19)21)18(5)9-7-6-8-10-18/h6-9,13-14,17H,10-12H2,1-5H3
InChIKeyLTZQPZDZTSSCEK-UHFFFAOYSA-N
XLogP4.01
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.43
LogP ≤ 54.01
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-methylcyclohexa-2,4-dien-1-yl)-5,5-bis(2-methylpropyl)-1,3-dioxane-4,6-dione?
The IUPAC name of 2-(1-methylcyclohexa-2,4-dien-1-yl)-5,5-bis(2-methylpropyl)-1,3-dioxane-4,6-dione (CID 151000508) is 2-(1-methylcyclohexa-2,4-dien-1-yl)-5,5-bis(2-methylpropyl)-1,3-dioxane-4,6-dione.
What is the SMILES notation for 2-(1-methylcyclohexa-2,4-dien-1-yl)-5,5-bis(2-methylpropyl)-1,3-dioxane-4,6-dione?
The canonical SMILES for 2-(1-methylcyclohexa-2,4-dien-1-yl)-5,5-bis(2-methylpropyl)-1,3-dioxane-4,6-dione is CC(C)CC1(CC(C)C)C(=O)OC(C2(C)C=CC=CC2)OC1=O.
What is the InChIKey of 2-(1-methylcyclohexa-2,4-dien-1-yl)-5,5-bis(2-methylpropyl)-1,3-dioxane-4,6-dione?
The InChIKey is LTZQPZDZTSSCEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28O4/c1-13(2)11-19(12-14(3)4)15(20)22-17(23-16(19)21)18(5)9-7-6-8-10-18/h6-9,13-14,17H,10-12H2,1-5H3.
What are the key properties of 2-(1-methylcyclohexa-2,4-dien-1-yl)-5,5-bis(2-methylpropyl)-1,3-dioxane-4,6-dione?
2-(1-methylcyclohexa-2,4-dien-1-yl)-5,5-bis(2-methylpropyl)-1,3-dioxane-4,6-dione has a molecular weight of 320.43 g/mol, XLogP of 4.01, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-methylcyclohexa-2,4-dien-1-yl)-5,5-bis(2-methylpropyl)-1,3-dioxane-4,6-dione is sourced from PubChem (CID 151000508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).