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

C15H20O4 — CID 154359203

IUPAC2-(1-pentylcyclohexa-2,4-dien-1-yl)-1,3-dioxane-4,6-dione
SMILESCCCCCC1(C2OC(=O)CC(=O)O2)C=CC=CC1
InChIInChI=1S/C15H20O4/c1-2-3-5-8-15(9-6-4-7-10-15)14-18-12(16)11-13(17)19-14/h4,6-7,9,14H,2-3,5,8,10-11H2,1H3
InChIKeyMNGRGLXYYOJBSK-UHFFFAOYSA-N
MW264.32 g/mol
LogP2.89
Rot. Bonds5

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

2-(1-pentylcyclohexa-2,4-dien-1-yl)-1,3-dioxane-4,6-dione (PubChem CID 154359203) has the molecular formula C15H20O4 and a molecular weight of 264.32 g/mol. Its IUPAC name is 2-(1-pentylcyclohexa-2,4-dien-1-yl)-1,3-dioxane-4,6-dione.

Molecular Properties

Compound Name2-(1-pentylcyclohexa-2,4-dien-1-yl)-1,3-dioxane-4,6-dione
PubChem CID154359203
Molecular FormulaC15H20O4
Molecular Weight264.32 g/mol
Exact Mass264.14
IUPAC Name2-(1-pentylcyclohexa-2,4-dien-1-yl)-1,3-dioxane-4,6-dione
SMILESCCCCCC1(C2OC(=O)CC(=O)O2)C=CC=CC1
InChIInChI=1S/C15H20O4/c1-2-3-5-8-15(9-6-4-7-10-15)14-18-12(16)11-13(17)19-14/h4,6-7,9,14H,2-3,5,8,10-11H2,1H3
InChIKeyMNGRGLXYYOJBSK-UHFFFAOYSA-N
XLogP2.89
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.32
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(1-pentylcyclohexa-2,4-dien-1-yl)-1,3-dioxane-4,6-dione?
The IUPAC name of 2-(1-pentylcyclohexa-2,4-dien-1-yl)-1,3-dioxane-4,6-dione (CID 154359203) is 2-(1-pentylcyclohexa-2,4-dien-1-yl)-1,3-dioxane-4,6-dione.
What is the SMILES notation for 2-(1-pentylcyclohexa-2,4-dien-1-yl)-1,3-dioxane-4,6-dione?
The canonical SMILES for 2-(1-pentylcyclohexa-2,4-dien-1-yl)-1,3-dioxane-4,6-dione is CCCCCC1(C2OC(=O)CC(=O)O2)C=CC=CC1.
What is the InChIKey of 2-(1-pentylcyclohexa-2,4-dien-1-yl)-1,3-dioxane-4,6-dione?
The InChIKey is MNGRGLXYYOJBSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20O4/c1-2-3-5-8-15(9-6-4-7-10-15)14-18-12(16)11-13(17)19-14/h4,6-7,9,14H,2-3,5,8,10-11H2,1H3.
What are the key properties of 2-(1-pentylcyclohexa-2,4-dien-1-yl)-1,3-dioxane-4,6-dione?
2-(1-pentylcyclohexa-2,4-dien-1-yl)-1,3-dioxane-4,6-dione has a molecular weight of 264.32 g/mol, XLogP of 2.89, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-pentylcyclohexa-2,4-dien-1-yl)-1,3-dioxane-4,6-dione is sourced from PubChem (CID 154359203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).