5-(2-cyclopenta-2,4-dien-1-ylpropyl)-2,2-dimethyl-1,3-dioxane-4,6-dione

C14H18O4 — CID 139838112

IUPAC5-(2-cyclopenta-2,4-dien-1-ylpropyl)-2,2-dimethyl-1,3-dioxane-4,6-dione
SMILESCC(CC1C(=O)OC(C)(C)OC1=O)C1C=CC=C1
InChIInChI=1S/C14H18O4/c1-9(10-6-4-5-7-10)8-11-12(15)17-14(2,3)18-13(11)16/h4-7,9-11H,8H2,1-3H3
InChIKeyYYJVSBLRPKLADO-UHFFFAOYSA-N
MW250.29 g/mol
LogP2.21
Rot. Bonds3

About 5-(2-cyclopenta-2,4-dien-1-ylpropyl)-2,2-dimethyl-1,3-dioxane-4,6-dione

5-(2-cyclopenta-2,4-dien-1-ylpropyl)-2,2-dimethyl-1,3-dioxane-4,6-dione (PubChem CID 139838112) has the molecular formula C14H18O4 and a molecular weight of 250.29 g/mol. Its IUPAC name is 5-(2-cyclopenta-2,4-dien-1-ylpropyl)-2,2-dimethyl-1,3-dioxane-4,6-dione.

Molecular Properties

Compound Name5-(2-cyclopenta-2,4-dien-1-ylpropyl)-2,2-dimethyl-1,3-dioxane-4,6-dione
PubChem CID139838112
Molecular FormulaC14H18O4
Molecular Weight250.29 g/mol
Exact Mass250.12
IUPAC Name5-(2-cyclopenta-2,4-dien-1-ylpropyl)-2,2-dimethyl-1,3-dioxane-4,6-dione
SMILESCC(CC1C(=O)OC(C)(C)OC1=O)C1C=CC=C1
InChIInChI=1S/C14H18O4/c1-9(10-6-4-5-7-10)8-11-12(15)17-14(2,3)18-13(11)16/h4-7,9-11H,8H2,1-3H3
InChIKeyYYJVSBLRPKLADO-UHFFFAOYSA-N
XLogP2.21
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.29
LogP ≤ 52.21
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 5-(2-cyclopenta-2,4-dien-1-ylpropyl)-2,2-dimethyl-1,3-dioxane-4,6-dione?
The IUPAC name of 5-(2-cyclopenta-2,4-dien-1-ylpropyl)-2,2-dimethyl-1,3-dioxane-4,6-dione (CID 139838112) is 5-(2-cyclopenta-2,4-dien-1-ylpropyl)-2,2-dimethyl-1,3-dioxane-4,6-dione.
What is the SMILES notation for 5-(2-cyclopenta-2,4-dien-1-ylpropyl)-2,2-dimethyl-1,3-dioxane-4,6-dione?
The canonical SMILES for 5-(2-cyclopenta-2,4-dien-1-ylpropyl)-2,2-dimethyl-1,3-dioxane-4,6-dione is CC(CC1C(=O)OC(C)(C)OC1=O)C1C=CC=C1.
What is the InChIKey of 5-(2-cyclopenta-2,4-dien-1-ylpropyl)-2,2-dimethyl-1,3-dioxane-4,6-dione?
The InChIKey is YYJVSBLRPKLADO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O4/c1-9(10-6-4-5-7-10)8-11-12(15)17-14(2,3)18-13(11)16/h4-7,9-11H,8H2,1-3H3.
What are the key properties of 5-(2-cyclopenta-2,4-dien-1-ylpropyl)-2,2-dimethyl-1,3-dioxane-4,6-dione?
5-(2-cyclopenta-2,4-dien-1-ylpropyl)-2,2-dimethyl-1,3-dioxane-4,6-dione has a molecular weight of 250.29 g/mol, XLogP of 2.21, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-cyclopenta-2,4-dien-1-ylpropyl)-2,2-dimethyl-1,3-dioxane-4,6-dione is sourced from PubChem (CID 139838112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).