2-[(2,6-dioxocyclohexyl)-phenylmethyl]cyclohexane-1,3-dione

C19H20O4 — CID 4620361

IUPAC2-[(2,6-dioxocyclohexyl)-phenylmethyl]cyclohexane-1,3-dione
SMILESO=C1CCCC(=O)C1C(c1ccccc1)C1C(=O)CCCC1=O
InChIInChI=1S/C19H20O4/c20-13-8-4-9-14(21)18(13)17(12-6-2-1-3-7-12)19-15(22)10-5-11-16(19)23/h1-3,6-7,17-19H,4-5,8-11H2
InChIKeyALBGPVUTOJODLZ-UHFFFAOYSA-N
MW312.36 g/mol
LogP2.65
Rot. Bonds3

About 2-[(2,6-dioxocyclohexyl)-phenylmethyl]cyclohexane-1,3-dione

2-[(2,6-dioxocyclohexyl)-phenylmethyl]cyclohexane-1,3-dione (PubChem CID 4620361) has the molecular formula C19H20O4 and a molecular weight of 312.36 g/mol. Its IUPAC name is 2-[(2,6-dioxocyclohexyl)-phenylmethyl]cyclohexane-1,3-dione.

Molecular Properties

Compound Name2-[(2,6-dioxocyclohexyl)-phenylmethyl]cyclohexane-1,3-dione
PubChem CID4620361
Molecular FormulaC19H20O4
Molecular Weight312.36 g/mol
Exact Mass312.14
IUPAC Name2-[(2,6-dioxocyclohexyl)-phenylmethyl]cyclohexane-1,3-dione
SMILESO=C1CCCC(=O)C1C(c1ccccc1)C1C(=O)CCCC1=O
InChIInChI=1S/C19H20O4/c20-13-8-4-9-14(21)18(13)17(12-6-2-1-3-7-12)19-15(22)10-5-11-16(19)23/h1-3,6-7,17-19H,4-5,8-11H2
InChIKeyALBGPVUTOJODLZ-UHFFFAOYSA-N
XLogP2.65
TPSA68.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.36
LogP ≤ 52.65
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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Related Compounds

3-Benzyl-4-heptanone
CID 5463905
1,1-Diphenylacetone
CID 69907
3-Phenylcyclohexanone
CID 273661
1,3,5-Triphenyl-1,5-pentadione
CID 138708
4-Phenylcyclohexanone
CID 78605
Dalbergione
CID 3015195
2,2,4,4-Tetramethyl-6-(3-phenylpropanoyl)cyclohexane-1,3,5-trione
CID 70584010
Propiophenone, 3,3-diphenyl-
CID 69079
1,2,2-Triphenylethanone
CID 94966
1,3-Cyclohexanedione, 5-phenyl-
CID 568962
2-Phenylcyclohexanone
CID 95592
3-Phenyl-2,4-pentanedione
CID 233402

Frequently Asked Questions

What is the IUPAC name of 2-[(2,6-dioxocyclohexyl)-phenylmethyl]cyclohexane-1,3-dione?
The IUPAC name of 2-[(2,6-dioxocyclohexyl)-phenylmethyl]cyclohexane-1,3-dione (CID 4620361) is 2-[(2,6-dioxocyclohexyl)-phenylmethyl]cyclohexane-1,3-dione.
What is the SMILES notation for 2-[(2,6-dioxocyclohexyl)-phenylmethyl]cyclohexane-1,3-dione?
The canonical SMILES for 2-[(2,6-dioxocyclohexyl)-phenylmethyl]cyclohexane-1,3-dione is O=C1CCCC(=O)C1C(c1ccccc1)C1C(=O)CCCC1=O.
What is the InChIKey of 2-[(2,6-dioxocyclohexyl)-phenylmethyl]cyclohexane-1,3-dione?
The InChIKey is ALBGPVUTOJODLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20O4/c20-13-8-4-9-14(21)18(13)17(12-6-2-1-3-7-12)19-15(22)10-5-11-16(19)23/h1-3,6-7,17-19H,4-5,8-11H2.
What are the key properties of 2-[(2,6-dioxocyclohexyl)-phenylmethyl]cyclohexane-1,3-dione?
2-[(2,6-dioxocyclohexyl)-phenylmethyl]cyclohexane-1,3-dione has a molecular weight of 312.36 g/mol, XLogP of 2.65, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,6-dioxocyclohexyl)-phenylmethyl]cyclohexane-1,3-dione is sourced from PubChem (CID 4620361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).