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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Related Compounds

ethene;2-methyl-3-(oxomethylidene)cyclohexan-1-one
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2-methyl-3-methylidenecyclopentan-1-one
CID 58905861
(3R)-3,14-dimethyl-oxacyclotetradecane-2,4-dione
CID 177462972
(4aR,8R,8aS)-8-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-naphthalen-1-one
CID 14970656
4-ethyl-2-methylcyclohexane-1,3-dione
CID 130029472
(2S)-1-acetyl-2-methyl-4,6,7,8-tetrahydro-2H-quinoline-3,5-dione
CID 134856761
2-methyloxan-3-one
CID 11073379
5-methyl-3,4,5,6,7,8-hexahydro-2H-naphthalen-1-one
CID 12612699
2-ethylcyclodecane-1,6-dione
CID 141347956
8-methyl-2,3,5,6,7,8-hexahydro-1H-azulen-4-one
CID 130028950

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).