tricyclo[8.2.1.14,7]tetradecane-5,6,11,12-tetrone

C14H16O4 — CID 139469180

IUPACtricyclo[8.2.1.14,7]tetradecane-5,6,11,12-tetrone
SMILESO=C1C(=O)C2CCC3CC(CCC1C2)C(=O)C3=O
InChIInChI=1S/C14H16O4/c15-11-7-1-2-8-6-10(14(18)12(8)16)4-3-9(5-7)13(11)17/h7-10H,1-6H2
InChIKeyCDTYCQTZHAUFHR-UHFFFAOYSA-N
MW248.28 g/mol
LogP1.11
Rot. Bonds

About tricyclo[8.2.1.14,7]tetradecane-5,6,11,12-tetrone

tricyclo[8.2.1.14,7]tetradecane-5,6,11,12-tetrone (PubChem CID 139469180) has the molecular formula C14H16O4 and a molecular weight of 248.28 g/mol. Its IUPAC name is tricyclo[8.2.1.14,7]tetradecane-5,6,11,12-tetrone.

Molecular Properties

Compound Nametricyclo[8.2.1.14,7]tetradecane-5,6,11,12-tetrone
PubChem CID139469180
Molecular FormulaC14H16O4
Molecular Weight248.28 g/mol
Exact Mass248.10
IUPAC Nametricyclo[8.2.1.14,7]tetradecane-5,6,11,12-tetrone
SMILESO=C1C(=O)C2CCC3CC(CCC1C2)C(=O)C3=O
InChIInChI=1S/C14H16O4/c15-11-7-1-2-8-6-10(14(18)12(8)16)4-3-9(5-7)13(11)17/h7-10H,1-6H2
InChIKeyCDTYCQTZHAUFHR-UHFFFAOYSA-N
XLogP1.11
TPSA68.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.28
LogP ≤ 51.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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,4R)-bicyclo[2.2.1]heptane-2,3-dione
CID 68535573
tricyclo[9.2.1.14,7]pentadecane-5,6,12,13-tetrone
CID 155116648
tricyclo[6.2.1.02,7]undec-2(7)-ene-3,6-dione
CID 13070254
bicyclo[3.3.1]nonane-2,3,4-trione
CID 91546154
(1S,3E,4S)-3-ethylidenebicyclo[2.2.1]heptan-2-one
CID 98512036
bicyclo[1.1.1]pentan-2-one
CID 13356641
(1S,5S)-3-oxabicyclo[3.2.1]octane-2,4-dione
CID 98047957
(1S,5R)-2-azabicyclo[3.2.1]octane-3,4-dione
CID 155668799
bicyclo[5.2.1]decane-2,6-dione
CID 13115377
(1R,7S)-4-azatricyclo[5.2.1.02,6]dec-2(6)-ene-3,5-dione
CID 57196131
(1S,7R)-bicyclo[5.2.1]decane-2,6-dione
CID 10964881
(1S,3R,6S,8R)-tetracyclo[6.2.1.13,6.02,7]dodec-2(7)-ene
CID 12649555

Frequently Asked Questions

What is the IUPAC name of tricyclo[8.2.1.14,7]tetradecane-5,6,11,12-tetrone?
The IUPAC name of tricyclo[8.2.1.14,7]tetradecane-5,6,11,12-tetrone (CID 139469180) is tricyclo[8.2.1.14,7]tetradecane-5,6,11,12-tetrone.
What is the SMILES notation for tricyclo[8.2.1.14,7]tetradecane-5,6,11,12-tetrone?
The canonical SMILES for tricyclo[8.2.1.14,7]tetradecane-5,6,11,12-tetrone is O=C1C(=O)C2CCC3CC(CCC1C2)C(=O)C3=O.
What is the InChIKey of tricyclo[8.2.1.14,7]tetradecane-5,6,11,12-tetrone?
The InChIKey is CDTYCQTZHAUFHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16O4/c15-11-7-1-2-8-6-10(14(18)12(8)16)4-3-9(5-7)13(11)17/h7-10H,1-6H2.
What are the key properties of tricyclo[8.2.1.14,7]tetradecane-5,6,11,12-tetrone?
tricyclo[8.2.1.14,7]tetradecane-5,6,11,12-tetrone has a molecular weight of 248.28 g/mol, XLogP of 1.11, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tricyclo[8.2.1.14,7]tetradecane-5,6,11,12-tetrone is sourced from PubChem (CID 139469180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).