1,6-diphenylhexane-1,2,3,4,5-pentone

C18H12O5 — CID 90108390

IUPAC1,6-diphenylhexane-1,2,3,4,5-pentone
SMILESO=C(Cc1ccccc1)C(=O)C(=O)C(=O)C(=O)c1ccccc1
InChIInChI=1S/C18H12O5/c19-14(11-12-7-3-1-4-8-12)16(21)18(23)17(22)15(20)13-9-5-2-6-10-13/h1-10H,11H2
InChIKeyMMULHZAJBFIJGR-UHFFFAOYSA-N
MW308.29 g/mol
LogP1.39
Rot. Bonds7

About 1,6-diphenylhexane-1,2,3,4,5-pentone

1,6-diphenylhexane-1,2,3,4,5-pentone (PubChem CID 90108390) has the molecular formula C18H12O5 and a molecular weight of 308.29 g/mol. Its IUPAC name is 1,6-diphenylhexane-1,2,3,4,5-pentone.

Molecular Properties

Compound Name1,6-diphenylhexane-1,2,3,4,5-pentone
PubChem CID90108390
Molecular FormulaC18H12O5
Molecular Weight308.29 g/mol
Exact Mass308.07
IUPAC Name1,6-diphenylhexane-1,2,3,4,5-pentone
SMILESO=C(Cc1ccccc1)C(=O)C(=O)C(=O)C(=O)c1ccccc1
InChIInChI=1S/C18H12O5/c19-14(11-12-7-3-1-4-8-12)16(21)18(23)17(22)15(20)13-9-5-2-6-10-13/h1-10H,11H2
InChIKeyMMULHZAJBFIJGR-UHFFFAOYSA-N
XLogP1.39
TPSA85.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.29
LogP ≤ 51.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

bis(1,2-diphenylethane-1,2-dione);hydrogen peroxide
CID 18415505
(Z)-2-benzyl-3-hydroxy-1,3-diphenylprop-2-en-1-one
CID 139068935
(E)-4-hydroxy-1,3-diphenylbut-3-en-2-one
CID 21320938
2-phenylacetic acid;silver
CID 50912513
2-phenylacetic acid;dihydrate
CID 168967514
copper 2-phenylacetic acid
CID 54609410
tris(2-phenylacetic acid);rhodium
CID 11168112
1,2-diphenylethane-1,2-dione;hydrofluoride
CID 158476796
1,2-diphenylethane-1,2-dione bromide
CID 86754555
bis(1,2-diphenylethane-1,2-dione);dihydrochloride
CID 67930699
1,2-diphenylethane-1,2-dione;sulfane
CID 159672950
1,2-diphenylethane-1,2-dione;iron
CID 70488368

Frequently Asked Questions

What is the IUPAC name of 1,6-diphenylhexane-1,2,3,4,5-pentone?
The IUPAC name of 1,6-diphenylhexane-1,2,3,4,5-pentone (CID 90108390) is 1,6-diphenylhexane-1,2,3,4,5-pentone.
What is the SMILES notation for 1,6-diphenylhexane-1,2,3,4,5-pentone?
The canonical SMILES for 1,6-diphenylhexane-1,2,3,4,5-pentone is O=C(Cc1ccccc1)C(=O)C(=O)C(=O)C(=O)c1ccccc1.
What is the InChIKey of 1,6-diphenylhexane-1,2,3,4,5-pentone?
The InChIKey is MMULHZAJBFIJGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12O5/c19-14(11-12-7-3-1-4-8-12)16(21)18(23)17(22)15(20)13-9-5-2-6-10-13/h1-10H,11H2.
What are the key properties of 1,6-diphenylhexane-1,2,3,4,5-pentone?
1,6-diphenylhexane-1,2,3,4,5-pentone has a molecular weight of 308.29 g/mol, XLogP of 1.39, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,6-diphenylhexane-1,2,3,4,5-pentone is sourced from PubChem (CID 90108390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).