2-acetyl-4-methylidenecyclopentane-1,3-dione

C8H8O3 — CID 45085917

IUPAC2-acetyl-4-methylidenecyclopentane-1,3-dione
SMILESC=C1CC(=O)C(C(C)=O)C1=O
InChIInChI=1S/C8H8O3/c1-4-3-6(10)7(5(2)9)8(4)11/h7H,1,3H2,2H3
InChIKeyPZNFKKBPEACLMN-UHFFFAOYSA-N
MW152.15 g/mol
LogP0.29
Rot. Bonds1

About 2-acetyl-4-methylidenecyclopentane-1,3-dione

2-acetyl-4-methylidenecyclopentane-1,3-dione (PubChem CID 45085917) has the molecular formula C8H8O3 and a molecular weight of 152.15 g/mol. Its IUPAC name is 2-acetyl-4-methylidenecyclopentane-1,3-dione.

Molecular Properties

Compound Name2-acetyl-4-methylidenecyclopentane-1,3-dione
PubChem CID45085917
Molecular FormulaC8H8O3
Molecular Weight152.15 g/mol
Exact Mass152.05
IUPAC Name2-acetyl-4-methylidenecyclopentane-1,3-dione
SMILESC=C1CC(=O)C(C(C)=O)C1=O
InChIInChI=1S/C8H8O3/c1-4-3-6(10)7(5(2)9)8(4)11/h7H,1,3H2,2H3
InChIKeyPZNFKKBPEACLMN-UHFFFAOYSA-N
XLogP0.29
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500152.15
LogP ≤ 50.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-acetyl-4-methylidenecyclopentane-1,3-dione?
The IUPAC name of 2-acetyl-4-methylidenecyclopentane-1,3-dione (CID 45085917) is 2-acetyl-4-methylidenecyclopentane-1,3-dione.
What is the SMILES notation for 2-acetyl-4-methylidenecyclopentane-1,3-dione?
The canonical SMILES for 2-acetyl-4-methylidenecyclopentane-1,3-dione is C=C1CC(=O)C(C(C)=O)C1=O.
What is the InChIKey of 2-acetyl-4-methylidenecyclopentane-1,3-dione?
The InChIKey is PZNFKKBPEACLMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8O3/c1-4-3-6(10)7(5(2)9)8(4)11/h7H,1,3H2,2H3.
What are the key properties of 2-acetyl-4-methylidenecyclopentane-1,3-dione?
2-acetyl-4-methylidenecyclopentane-1,3-dione has a molecular weight of 152.15 g/mol, XLogP of 0.29, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetyl-4-methylidenecyclopentane-1,3-dione is sourced from PubChem (CID 45085917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).