tricyclo[4.1.0.01,3]heptane-4,5-dione

C7H6O2 — CID 85230200

IUPACtricyclo[4.1.0.01,3]heptane-4,5-dione
SMILESO=C1C(=O)C2CC23CC13
InChIInChI=1S/C7H6O2/c8-5-3-1-7(3)2-4(7)6(5)9/h3-4H,1-2H2
InChIKeyVESHFNBQQWPOLH-UHFFFAOYSA-N
MW122.12 g/mol
LogP0.16
Rot. Bonds

About tricyclo[4.1.0.01,3]heptane-4,5-dione

tricyclo[4.1.0.01,3]heptane-4,5-dione (PubChem CID 85230200) has the molecular formula C7H6O2 and a molecular weight of 122.12 g/mol. Its IUPAC name is tricyclo[4.1.0.01,3]heptane-4,5-dione.

Molecular Properties

Compound Nametricyclo[4.1.0.01,3]heptane-4,5-dione
PubChem CID85230200
Molecular FormulaC7H6O2
Molecular Weight122.12 g/mol
Exact Mass122.04
IUPAC Nametricyclo[4.1.0.01,3]heptane-4,5-dione
SMILESO=C1C(=O)C2CC23CC13
InChIInChI=1S/C7H6O2/c8-5-3-1-7(3)2-4(7)6(5)9/h3-4H,1-2H2
InChIKeyVESHFNBQQWPOLH-UHFFFAOYSA-N
XLogP0.16
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500122.12
LogP ≤ 50.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(1S,4S)-7,7-dimethylbicyclo[2.2.1]heptane-2,3-dione
CID 98048147
3-(5-methyl-4-tricyclo[4.1.0.01,3]hept-4-enyl)propanal
CID 89130619
3,5-diiodo-3-methylcyclopentane-1,2-dione
CID 119098729
4-azatricyclo[4.2.0.01,3]octan-5-one
CID 89195063
(1S)-1,5,5-trimethylbicyclo[2.2.1]heptane-2,3-dione
CID 130621923
(3aR,6aS)-2,3,5,5-tetramethyl-3a,4,6,6a-tetrahydropentalen-1-one
CID 11137697
2-amino-4,4-difluorocyclohexan-1-one
CID 86775780
4,6,6-trimethylcyclohex-2-en-1-one
CID 10920581
(1aR,4aS,8aR)-5,5-dimethyl-1a,3,4,4a,7,8-hexahydro-1H-cyclopropa[j]naphthalene-2,6-dione
CID 23631696
6,6,10,10-tetramethyltricyclo[6.2.1.02,7]undecan-3-one
CID 11521404
(1R,5S)-spiro[bicyclo[3.2.0]heptane-3,4'-pyrrolidine]-2'-one
CID 59093997
4-[1-(4,5-dioxooxolan-3-yl)cyclohexyl]oxolane-2,3-dione
CID 155714939

Frequently Asked Questions

What is the IUPAC name of tricyclo[4.1.0.01,3]heptane-4,5-dione?
The IUPAC name of tricyclo[4.1.0.01,3]heptane-4,5-dione (CID 85230200) is tricyclo[4.1.0.01,3]heptane-4,5-dione.
What is the SMILES notation for tricyclo[4.1.0.01,3]heptane-4,5-dione?
The canonical SMILES for tricyclo[4.1.0.01,3]heptane-4,5-dione is O=C1C(=O)C2CC23CC13.
What is the InChIKey of tricyclo[4.1.0.01,3]heptane-4,5-dione?
The InChIKey is VESHFNBQQWPOLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6O2/c8-5-3-1-7(3)2-4(7)6(5)9/h3-4H,1-2H2.
What are the key properties of tricyclo[4.1.0.01,3]heptane-4,5-dione?
tricyclo[4.1.0.01,3]heptane-4,5-dione has a molecular weight of 122.12 g/mol, XLogP of 0.16, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tricyclo[4.1.0.01,3]heptane-4,5-dione is sourced from PubChem (CID 85230200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).