2-cyclohexa-1,3-dien-1-yl-5,5-dimethylcyclohexane-1,3-dione

C14H18O2 — CID 612391

IUPAC2-cyclohexa-1,3-dien-1-yl-5,5-dimethylcyclohexane-1,3-dione
SMILESCC1(C)CC(=O)C(C2=CC=CCC2)C(=O)C1
InChIInChI=1S/C14H18O2/c1-14(2)8-11(15)13(12(16)9-14)10-6-4-3-5-7-10/h3-4,6,13H,5,7-9H2,1-2H3
InChIKeyPXMNXHKOWUDRHE-UHFFFAOYSA-N
MW218.30 g/mol
LogP2.84
Rot. Bonds1

About 2-cyclohexa-1,3-dien-1-yl-5,5-dimethylcyclohexane-1,3-dione

2-cyclohexa-1,3-dien-1-yl-5,5-dimethylcyclohexane-1,3-dione (PubChem CID 612391) has the molecular formula C14H18O2 and a molecular weight of 218.30 g/mol. Its IUPAC name is 2-cyclohexa-1,3-dien-1-yl-5,5-dimethylcyclohexane-1,3-dione.

Molecular Properties

Compound Name2-cyclohexa-1,3-dien-1-yl-5,5-dimethylcyclohexane-1,3-dione
PubChem CID612391
Molecular FormulaC14H18O2
Molecular Weight218.30 g/mol
Exact Mass218.13
IUPAC Name2-cyclohexa-1,3-dien-1-yl-5,5-dimethylcyclohexane-1,3-dione
SMILESCC1(C)CC(=O)C(C2=CC=CCC2)C(=O)C1
InChIInChI=1S/C14H18O2/c1-14(2)8-11(15)13(12(16)9-14)10-6-4-3-5-7-10/h3-4,6,13H,5,7-9H2,1-2H3
InChIKeyPXMNXHKOWUDRHE-UHFFFAOYSA-N
XLogP2.84
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.30
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-cyclohexa-1,3-dien-1-yl-5,5-dimethylcyclohexane-1,3-dione?
The IUPAC name of 2-cyclohexa-1,3-dien-1-yl-5,5-dimethylcyclohexane-1,3-dione (CID 612391) is 2-cyclohexa-1,3-dien-1-yl-5,5-dimethylcyclohexane-1,3-dione.
What is the SMILES notation for 2-cyclohexa-1,3-dien-1-yl-5,5-dimethylcyclohexane-1,3-dione?
The canonical SMILES for 2-cyclohexa-1,3-dien-1-yl-5,5-dimethylcyclohexane-1,3-dione is CC1(C)CC(=O)C(C2=CC=CCC2)C(=O)C1.
What is the InChIKey of 2-cyclohexa-1,3-dien-1-yl-5,5-dimethylcyclohexane-1,3-dione?
The InChIKey is PXMNXHKOWUDRHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O2/c1-14(2)8-11(15)13(12(16)9-14)10-6-4-3-5-7-10/h3-4,6,13H,5,7-9H2,1-2H3.
What are the key properties of 2-cyclohexa-1,3-dien-1-yl-5,5-dimethylcyclohexane-1,3-dione?
2-cyclohexa-1,3-dien-1-yl-5,5-dimethylcyclohexane-1,3-dione has a molecular weight of 218.30 g/mol, XLogP of 2.84, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclohexa-1,3-dien-1-yl-5,5-dimethylcyclohexane-1,3-dione is sourced from PubChem (CID 612391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).