3-methylcycloheptane-1,2,4-trione

C8H10O3 — CID 140640059

IUPAC3-methylcycloheptane-1,2,4-trione
SMILESCC1C(=O)CCCC(=O)C1=O
InChIInChI=1S/C8H10O3/c1-5-6(9)3-2-4-7(10)8(5)11/h5H,2-4H2,1H3
InChIKeyVKSBGMWDCREWRJ-UHFFFAOYSA-N
MW154.16 g/mol
LogP0.51
Rot. Bonds

About 3-methylcycloheptane-1,2,4-trione

3-methylcycloheptane-1,2,4-trione (PubChem CID 140640059) has the molecular formula C8H10O3 and a molecular weight of 154.16 g/mol. Its IUPAC name is 3-methylcycloheptane-1,2,4-trione.

Molecular Properties

Compound Name3-methylcycloheptane-1,2,4-trione
PubChem CID140640059
Molecular FormulaC8H10O3
Molecular Weight154.16 g/mol
Exact Mass154.06
IUPAC Name3-methylcycloheptane-1,2,4-trione
SMILESCC1C(=O)CCCC(=O)C1=O
InChIInChI=1S/C8H10O3/c1-5-6(9)3-2-4-7(10)8(5)11/h5H,2-4H2,1H3
InChIKeyVKSBGMWDCREWRJ-UHFFFAOYSA-N
XLogP0.51
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.16
LogP ≤ 50.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-methylcycloheptane-1,2,4-trione?
The IUPAC name of 3-methylcycloheptane-1,2,4-trione (CID 140640059) is 3-methylcycloheptane-1,2,4-trione.
What is the SMILES notation for 3-methylcycloheptane-1,2,4-trione?
The canonical SMILES for 3-methylcycloheptane-1,2,4-trione is CC1C(=O)CCCC(=O)C1=O.
What is the InChIKey of 3-methylcycloheptane-1,2,4-trione?
The InChIKey is VKSBGMWDCREWRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10O3/c1-5-6(9)3-2-4-7(10)8(5)11/h5H,2-4H2,1H3.
What are the key properties of 3-methylcycloheptane-1,2,4-trione?
3-methylcycloheptane-1,2,4-trione has a molecular weight of 154.16 g/mol, XLogP of 0.51, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylcycloheptane-1,2,4-trione is sourced from PubChem (CID 140640059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).