2-methyl-5-propanoylcyclohexa-2,5-diene-1,4-dione

C10H10O3 — CID 10631157

IUPAC2-methyl-5-propanoylcyclohexa-2,5-diene-1,4-dione
SMILESCCC(=O)C1=CC(=O)C(C)=CC1=O
InChIInChI=1S/C10H10O3/c1-3-8(11)7-5-9(12)6(2)4-10(7)13/h4-5H,3H2,1-2H3
InChIKeyLMHYQIYAWDZMEZ-UHFFFAOYSA-N
MW178.19 g/mol
LogP0.99
Rot. Bonds2

About 2-methyl-5-propanoylcyclohexa-2,5-diene-1,4-dione

2-methyl-5-propanoylcyclohexa-2,5-diene-1,4-dione (PubChem CID 10631157) has the molecular formula C10H10O3 and a molecular weight of 178.19 g/mol. Its IUPAC name is 2-methyl-5-propanoylcyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Name2-methyl-5-propanoylcyclohexa-2,5-diene-1,4-dione
PubChem CID10631157
Molecular FormulaC10H10O3
Molecular Weight178.19 g/mol
Exact Mass178.06
IUPAC Name2-methyl-5-propanoylcyclohexa-2,5-diene-1,4-dione
SMILESCCC(=O)C1=CC(=O)C(C)=CC1=O
InChIInChI=1S/C10H10O3/c1-3-8(11)7-5-9(12)6(2)4-10(7)13/h4-5H,3H2,1-2H3
InChIKeyLMHYQIYAWDZMEZ-UHFFFAOYSA-N
XLogP0.99
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.19
LogP ≤ 50.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-propanoylcyclohexa-2,5-diene-1,4-dione?
The IUPAC name of 2-methyl-5-propanoylcyclohexa-2,5-diene-1,4-dione (CID 10631157) is 2-methyl-5-propanoylcyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for 2-methyl-5-propanoylcyclohexa-2,5-diene-1,4-dione?
The canonical SMILES for 2-methyl-5-propanoylcyclohexa-2,5-diene-1,4-dione is CCC(=O)C1=CC(=O)C(C)=CC1=O.
What is the InChIKey of 2-methyl-5-propanoylcyclohexa-2,5-diene-1,4-dione?
The InChIKey is LMHYQIYAWDZMEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10O3/c1-3-8(11)7-5-9(12)6(2)4-10(7)13/h4-5H,3H2,1-2H3.
What are the key properties of 2-methyl-5-propanoylcyclohexa-2,5-diene-1,4-dione?
2-methyl-5-propanoylcyclohexa-2,5-diene-1,4-dione has a molecular weight of 178.19 g/mol, XLogP of 0.99, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-propanoylcyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 10631157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).