3-benzhydrylpentane-2,4-dione

C18H18O2 — CID 1051602

IUPAC3-benzhydrylpentane-2,4-dione
SMILESCC(=O)C(C(C)=O)C(c1ccccc1)c1ccccc1
InChIInChI=1S/C18H18O2/c1-13(19)17(14(2)20)18(15-9-5-3-6-10-15)16-11-7-4-8-12-16/h3-12,17-18H,1-2H3
InChIKeyKIIKSWKBDKWIAT-UHFFFAOYSA-N
MW266.34 g/mol
LogP3.61
Rot. Bonds5

About 3-benzhydrylpentane-2,4-dione

3-benzhydrylpentane-2,4-dione (PubChem CID 1051602) has the molecular formula C18H18O2 and a molecular weight of 266.34 g/mol. Its IUPAC name is 3-benzhydrylpentane-2,4-dione.

Molecular Properties

Compound Name3-benzhydrylpentane-2,4-dione
PubChem CID1051602
Molecular FormulaC18H18O2
Molecular Weight266.34 g/mol
Exact Mass266.13
IUPAC Name3-benzhydrylpentane-2,4-dione
SMILESCC(=O)C(C(C)=O)C(c1ccccc1)c1ccccc1
InChIInChI=1S/C18H18O2/c1-13(19)17(14(2)20)18(15-9-5-3-6-10-15)16-11-7-4-8-12-16/h3-12,17-18H,1-2H3
InChIKeyKIIKSWKBDKWIAT-UHFFFAOYSA-N
XLogP3.61
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.34
LogP ≤ 53.61
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 3-benzhydrylpentane-2,4-dione?
The IUPAC name of 3-benzhydrylpentane-2,4-dione (CID 1051602) is 3-benzhydrylpentane-2,4-dione.
What is the SMILES notation for 3-benzhydrylpentane-2,4-dione?
The canonical SMILES for 3-benzhydrylpentane-2,4-dione is CC(=O)C(C(C)=O)C(c1ccccc1)c1ccccc1.
What is the InChIKey of 3-benzhydrylpentane-2,4-dione?
The InChIKey is KIIKSWKBDKWIAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18O2/c1-13(19)17(14(2)20)18(15-9-5-3-6-10-15)16-11-7-4-8-12-16/h3-12,17-18H,1-2H3.
What are the key properties of 3-benzhydrylpentane-2,4-dione?
3-benzhydrylpentane-2,4-dione has a molecular weight of 266.34 g/mol, XLogP of 3.61, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzhydrylpentane-2,4-dione is sourced from PubChem (CID 1051602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).