2,2-dimethyl-5,5-bis(3-methyl-2-methylidenebut-3-enyl)-1,3-dioxane-4,6-dione

C18H24O4 — CID 102371751

IUPAC2,2-dimethyl-5,5-bis(3-methyl-2-methylidenebut-3-enyl)-1,3-dioxane-4,6-dione
SMILESC=C(C)C(=C)CC1(CC(=C)C(=C)C)C(=O)OC(C)(C)OC1=O
InChIInChI=1S/C18H24O4/c1-11(2)13(5)9-18(10-14(6)12(3)4)15(19)21-17(7,8)22-16(18)20/h1,3,5-6,9-10H2,2,4,7-8H3
InChIKeyJDOIFWWBCZIEMA-UHFFFAOYSA-N
MW304.39 g/mol
LogP3.85
Rot. Bonds6

About 2,2-dimethyl-5,5-bis(3-methyl-2-methylidenebut-3-enyl)-1,3-dioxane-4,6-dione

2,2-dimethyl-5,5-bis(3-methyl-2-methylidenebut-3-enyl)-1,3-dioxane-4,6-dione (PubChem CID 102371751) has the molecular formula C18H24O4 and a molecular weight of 304.39 g/mol. Its IUPAC name is 2,2-dimethyl-5,5-bis(3-methyl-2-methylidenebut-3-enyl)-1,3-dioxane-4,6-dione.

Molecular Properties

Compound Name2,2-dimethyl-5,5-bis(3-methyl-2-methylidenebut-3-enyl)-1,3-dioxane-4,6-dione
PubChem CID102371751
Molecular FormulaC18H24O4
Molecular Weight304.39 g/mol
Exact Mass304.17
IUPAC Name2,2-dimethyl-5,5-bis(3-methyl-2-methylidenebut-3-enyl)-1,3-dioxane-4,6-dione
SMILESC=C(C)C(=C)CC1(CC(=C)C(=C)C)C(=O)OC(C)(C)OC1=O
InChIInChI=1S/C18H24O4/c1-11(2)13(5)9-18(10-14(6)12(3)4)15(19)21-17(7,8)22-16(18)20/h1,3,5-6,9-10H2,2,4,7-8H3
InChIKeyJDOIFWWBCZIEMA-UHFFFAOYSA-N
XLogP3.85
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.39
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-5,5-bis(3-methyl-2-methylidenebut-3-enyl)-1,3-dioxane-4,6-dione?
The IUPAC name of 2,2-dimethyl-5,5-bis(3-methyl-2-methylidenebut-3-enyl)-1,3-dioxane-4,6-dione (CID 102371751) is 2,2-dimethyl-5,5-bis(3-methyl-2-methylidenebut-3-enyl)-1,3-dioxane-4,6-dione.
What is the SMILES notation for 2,2-dimethyl-5,5-bis(3-methyl-2-methylidenebut-3-enyl)-1,3-dioxane-4,6-dione?
The canonical SMILES for 2,2-dimethyl-5,5-bis(3-methyl-2-methylidenebut-3-enyl)-1,3-dioxane-4,6-dione is C=C(C)C(=C)CC1(CC(=C)C(=C)C)C(=O)OC(C)(C)OC1=O.
What is the InChIKey of 2,2-dimethyl-5,5-bis(3-methyl-2-methylidenebut-3-enyl)-1,3-dioxane-4,6-dione?
The InChIKey is JDOIFWWBCZIEMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24O4/c1-11(2)13(5)9-18(10-14(6)12(3)4)15(19)21-17(7,8)22-16(18)20/h1,3,5-6,9-10H2,2,4,7-8H3.
What are the key properties of 2,2-dimethyl-5,5-bis(3-methyl-2-methylidenebut-3-enyl)-1,3-dioxane-4,6-dione?
2,2-dimethyl-5,5-bis(3-methyl-2-methylidenebut-3-enyl)-1,3-dioxane-4,6-dione has a molecular weight of 304.39 g/mol, XLogP of 3.85, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-5,5-bis(3-methyl-2-methylidenebut-3-enyl)-1,3-dioxane-4,6-dione is sourced from PubChem (CID 102371751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).