bicyclo[8.3.1]tetradecane-11,13,14-trione

C14H20O3 — CID 86112158

IUPACbicyclo[8.3.1]tetradecane-11,13,14-trione
SMILESO=C1CC(=O)C2CCCCCCCCC1C2=O
InChIInChI=1S/C14H20O3/c15-12-9-13(16)11-8-6-4-2-1-3-5-7-10(12)14(11)17/h10-11H,1-9H2
InChIKeyRGYFOGZXQVLKTA-UHFFFAOYSA-N
MW236.31 g/mol
LogP2.46
Rot. Bonds

About bicyclo[8.3.1]tetradecane-11,13,14-trione

bicyclo[8.3.1]tetradecane-11,13,14-trione (PubChem CID 86112158) has the molecular formula C14H20O3 and a molecular weight of 236.31 g/mol. Its IUPAC name is bicyclo[8.3.1]tetradecane-11,13,14-trione.

Molecular Properties

Compound Namebicyclo[8.3.1]tetradecane-11,13,14-trione
PubChem CID86112158
Molecular FormulaC14H20O3
Molecular Weight236.31 g/mol
Exact Mass236.14
IUPAC Namebicyclo[8.3.1]tetradecane-11,13,14-trione
SMILESO=C1CC(=O)C2CCCCCCCCC1C2=O
InChIInChI=1S/C14H20O3/c15-12-9-13(16)11-8-6-4-2-1-3-5-7-10(12)14(11)17/h10-11H,1-9H2
InChIKeyRGYFOGZXQVLKTA-UHFFFAOYSA-N
XLogP2.46
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.31
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

bicyclo[7.3.1]tridecane-10,12-dione
CID 86112155
2,3-dicyclohexylcyclopropan-1-one
CID 11172060
(1R,2R,9S,10S)-tricyclo[8.6.0.02,9]hexadecane-3,16-dione
CID 102059008
trans-(2S,12S)-2,12-dichlorocyclododecan-1-one
CID 98133852
(1S,6S)-bicyclo[4.2.1]nonan-9-one
CID 98153778
trans-(2S,6S)-2,6-dicyclohexylcyclohexan-1-one
CID 36691423
(4aR,8aS)-2,3,4a,5,6,7,8,8a-octahydronaphthalene-1,4-dione
CID 13235573
(4aR,8aR)-2,3,4a,5,6,7,8,8a-octahydronaphthalene-1,4-dione
CID 13235574
2-hydroxycycloundecan-1-one
CID 12608300
2-bromocycloheptan-1-one
CID 544279
(1R,13R)-bicyclo[11.2.0]pentadecan-14-one
CID 24895078
3,4,4a,4b,5,6,7,8,8a,8b-decahydro-2H-biphenylen-1-one
CID 130029702

Frequently Asked Questions

What is the IUPAC name of bicyclo[8.3.1]tetradecane-11,13,14-trione?
The IUPAC name of bicyclo[8.3.1]tetradecane-11,13,14-trione (CID 86112158) is bicyclo[8.3.1]tetradecane-11,13,14-trione.
What is the SMILES notation for bicyclo[8.3.1]tetradecane-11,13,14-trione?
The canonical SMILES for bicyclo[8.3.1]tetradecane-11,13,14-trione is O=C1CC(=O)C2CCCCCCCCC1C2=O.
What is the InChIKey of bicyclo[8.3.1]tetradecane-11,13,14-trione?
The InChIKey is RGYFOGZXQVLKTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O3/c15-12-9-13(16)11-8-6-4-2-1-3-5-7-10(12)14(11)17/h10-11H,1-9H2.
What are the key properties of bicyclo[8.3.1]tetradecane-11,13,14-trione?
bicyclo[8.3.1]tetradecane-11,13,14-trione has a molecular weight of 236.31 g/mol, XLogP of 2.46, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for bicyclo[8.3.1]tetradecane-11,13,14-trione is sourced from PubChem (CID 86112158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).