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

C16H22O4 — CID 154342749

IUPAC2-(1-hexylcyclohexa-2,4-dien-1-yl)-1,3-dioxane-4,6-dione
SMILESCCCCCCC1(C2OC(=O)CC(=O)O2)C=CC=CC1
InChIInChI=1S/C16H22O4/c1-2-3-4-6-9-16(10-7-5-8-11-16)15-19-13(17)12-14(18)20-15/h5,7-8,10,15H,2-4,6,9,11-12H2,1H3
InChIKeyQJOUVJDRFWBOTQ-UHFFFAOYSA-N
MW278.35 g/mol
LogP3.28
Rot. Bonds6

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

2-(1-hexylcyclohexa-2,4-dien-1-yl)-1,3-dioxane-4,6-dione (PubChem CID 154342749) has the molecular formula C16H22O4 and a molecular weight of 278.35 g/mol. Its IUPAC name is 2-(1-hexylcyclohexa-2,4-dien-1-yl)-1,3-dioxane-4,6-dione.

Molecular Properties

Compound Name2-(1-hexylcyclohexa-2,4-dien-1-yl)-1,3-dioxane-4,6-dione
PubChem CID154342749
Molecular FormulaC16H22O4
Molecular Weight278.35 g/mol
Exact Mass278.15
IUPAC Name2-(1-hexylcyclohexa-2,4-dien-1-yl)-1,3-dioxane-4,6-dione
SMILESCCCCCCC1(C2OC(=O)CC(=O)O2)C=CC=CC1
InChIInChI=1S/C16H22O4/c1-2-3-4-6-9-16(10-7-5-8-11-16)15-19-13(17)12-14(18)20-15/h5,7-8,10,15H,2-4,6,9,11-12H2,1H3
InChIKeyQJOUVJDRFWBOTQ-UHFFFAOYSA-N
XLogP3.28
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.35
LogP ≤ 53.28
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-hexylcyclohexa-2,4-dien-1-yl)-1,3-dioxane-4,6-dione?
The IUPAC name of 2-(1-hexylcyclohexa-2,4-dien-1-yl)-1,3-dioxane-4,6-dione (CID 154342749) is 2-(1-hexylcyclohexa-2,4-dien-1-yl)-1,3-dioxane-4,6-dione.
What is the SMILES notation for 2-(1-hexylcyclohexa-2,4-dien-1-yl)-1,3-dioxane-4,6-dione?
The canonical SMILES for 2-(1-hexylcyclohexa-2,4-dien-1-yl)-1,3-dioxane-4,6-dione is CCCCCCC1(C2OC(=O)CC(=O)O2)C=CC=CC1.
What is the InChIKey of 2-(1-hexylcyclohexa-2,4-dien-1-yl)-1,3-dioxane-4,6-dione?
The InChIKey is QJOUVJDRFWBOTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O4/c1-2-3-4-6-9-16(10-7-5-8-11-16)15-19-13(17)12-14(18)20-15/h5,7-8,10,15H,2-4,6,9,11-12H2,1H3.
What are the key properties of 2-(1-hexylcyclohexa-2,4-dien-1-yl)-1,3-dioxane-4,6-dione?
2-(1-hexylcyclohexa-2,4-dien-1-yl)-1,3-dioxane-4,6-dione has a molecular weight of 278.35 g/mol, XLogP of 3.28, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-hexylcyclohexa-2,4-dien-1-yl)-1,3-dioxane-4,6-dione is sourced from PubChem (CID 154342749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).