1-(1,1-diacetylphenalen-2-yl)ethanone

C19H16O3 — CID 67114031

IUPAC1-(1,1-diacetylphenalen-2-yl)ethanone
SMILESCC(=O)C1=Cc2cccc3cccc(c23)C1(C(C)=O)C(C)=O
InChIInChI=1S/C19H16O3/c1-11(20)17-10-15-8-4-6-14-7-5-9-16(18(14)15)19(17,12(2)21)13(3)22/h4-10H,1-3H3
InChIKeyNQKCRROFCAIENB-UHFFFAOYSA-N
MW292.33 g/mol
LogP3.24
Rot. Bonds3

About 1-(1,1-diacetylphenalen-2-yl)ethanone

1-(1,1-diacetylphenalen-2-yl)ethanone (PubChem CID 67114031) has the molecular formula C19H16O3 and a molecular weight of 292.33 g/mol. Its IUPAC name is 1-(1,1-diacetylphenalen-2-yl)ethanone.

Molecular Properties

Compound Name1-(1,1-diacetylphenalen-2-yl)ethanone
PubChem CID67114031
Molecular FormulaC19H16O3
Molecular Weight292.33 g/mol
Exact Mass292.11
IUPAC Name1-(1,1-diacetylphenalen-2-yl)ethanone
SMILESCC(=O)C1=Cc2cccc3cccc(c23)C1(C(C)=O)C(C)=O
InChIInChI=1S/C19H16O3/c1-11(20)17-10-15-8-4-6-14-7-5-9-16(18(14)15)19(17,12(2)21)13(3)22/h4-10H,1-3H3
InChIKeyNQKCRROFCAIENB-UHFFFAOYSA-N
XLogP3.24
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.33
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 1-(1,1-diacetylphenalen-2-yl)ethanone?
The IUPAC name of 1-(1,1-diacetylphenalen-2-yl)ethanone (CID 67114031) is 1-(1,1-diacetylphenalen-2-yl)ethanone.
What is the SMILES notation for 1-(1,1-diacetylphenalen-2-yl)ethanone?
The canonical SMILES for 1-(1,1-diacetylphenalen-2-yl)ethanone is CC(=O)C1=Cc2cccc3cccc(c23)C1(C(C)=O)C(C)=O.
What is the InChIKey of 1-(1,1-diacetylphenalen-2-yl)ethanone?
The InChIKey is NQKCRROFCAIENB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16O3/c1-11(20)17-10-15-8-4-6-14-7-5-9-16(18(14)15)19(17,12(2)21)13(3)22/h4-10H,1-3H3.
What are the key properties of 1-(1,1-diacetylphenalen-2-yl)ethanone?
1-(1,1-diacetylphenalen-2-yl)ethanone has a molecular weight of 292.33 g/mol, XLogP of 3.24, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,1-diacetylphenalen-2-yl)ethanone is sourced from PubChem (CID 67114031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).