1,1-diphenylheptane-2,3-dione

C19H20O2 — CID 91366736

IUPAC1,1-diphenylheptane-2,3-dione
SMILESCCCCC(=O)C(=O)C(c1ccccc1)c1ccccc1
InChIInChI=1S/C19H20O2/c1-2-3-14-17(20)19(21)18(15-10-6-4-7-11-15)16-12-8-5-9-13-16/h4-13,18H,2-3,14H2,1H3
InChIKeyPHVIUKAGKQIRHE-UHFFFAOYSA-N
MW280.37 g/mol
LogP4.15
Rot. Bonds7

About 1,1-diphenylheptane-2,3-dione

1,1-diphenylheptane-2,3-dione (PubChem CID 91366736) has the molecular formula C19H20O2 and a molecular weight of 280.37 g/mol. Its IUPAC name is 1,1-diphenylheptane-2,3-dione.

Molecular Properties

Compound Name1,1-diphenylheptane-2,3-dione
PubChem CID91366736
Molecular FormulaC19H20O2
Molecular Weight280.37 g/mol
Exact Mass280.15
IUPAC Name1,1-diphenylheptane-2,3-dione
SMILESCCCCC(=O)C(=O)C(c1ccccc1)c1ccccc1
InChIInChI=1S/C19H20O2/c1-2-3-14-17(20)19(21)18(15-10-6-4-7-11-15)16-12-8-5-9-13-16/h4-13,18H,2-3,14H2,1H3
InChIKeyPHVIUKAGKQIRHE-UHFFFAOYSA-N
XLogP4.15
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.37
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

6-hydroxy-1,1-diphenylhexane-2,3-dione
CID 69126030
(2S,3S)-3-methyl-2-phenyloctan-4-one
CID 100930567
(3Z)-4-(1-phenylprop-2-enyl)nona-1,3-dien-5-one
CID 102526204
N-[(E)-heptan-3-ylideneamino]-2,2-diphenylacetamide
CID 54785044
2-phenylbutyl pentanoate
CID 101292556
1,2-diphenylheptane-1,3,4-trione
CID 140640375
N-dodecyl-2,2-diphenylacetamide
CID 5143289
2-phenylpentyl pentanoate
CID 101292559
calcium bis(14-phenyloctadecanoate)
CID 101320116
barium(2+);bis(7-phenyloctadecanoate)
CID 101320086
11-phenyloctadecanoic acid
CID 101320092
4-phenyldodecanoic acid
CID 67722235

Frequently Asked Questions

What is the IUPAC name of 1,1-diphenylheptane-2,3-dione?
The IUPAC name of 1,1-diphenylheptane-2,3-dione (CID 91366736) is 1,1-diphenylheptane-2,3-dione.
What is the SMILES notation for 1,1-diphenylheptane-2,3-dione?
The canonical SMILES for 1,1-diphenylheptane-2,3-dione is CCCCC(=O)C(=O)C(c1ccccc1)c1ccccc1.
What is the InChIKey of 1,1-diphenylheptane-2,3-dione?
The InChIKey is PHVIUKAGKQIRHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20O2/c1-2-3-14-17(20)19(21)18(15-10-6-4-7-11-15)16-12-8-5-9-13-16/h4-13,18H,2-3,14H2,1H3.
What are the key properties of 1,1-diphenylheptane-2,3-dione?
1,1-diphenylheptane-2,3-dione has a molecular weight of 280.37 g/mol, XLogP of 4.15, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-diphenylheptane-2,3-dione is sourced from PubChem (CID 91366736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).