tetracyclo[5.3.1.02,6.04,9]undecane-3,5-dione

C11H12O2 — CID 12636160

IUPACtetracyclo[5.3.1.02,6.04,9]undecane-3,5-dione
SMILESO=C1C2C(=O)C3C4CC2CC(C4)C13
InChIInChI=1S/C11H12O2/c12-10-7-4-1-5-3-6(2-4)9(10)11(13)8(5)7/h4-9H,1-3H2
InChIKeyKVHNVTBVZHKFRS-UHFFFAOYSA-N
MW176.21 g/mol
LogP1.05
Rot. Bonds

About tetracyclo[5.3.1.02,6.04,9]undecane-3,5-dione

tetracyclo[5.3.1.02,6.04,9]undecane-3,5-dione (PubChem CID 12636160) has the molecular formula C11H12O2 and a molecular weight of 176.21 g/mol. Its IUPAC name is tetracyclo[5.3.1.02,6.04,9]undecane-3,5-dione.

Molecular Properties

Compound Nametetracyclo[5.3.1.02,6.04,9]undecane-3,5-dione
PubChem CID12636160
Molecular FormulaC11H12O2
Molecular Weight176.21 g/mol
Exact Mass176.08
IUPAC Nametetracyclo[5.3.1.02,6.04,9]undecane-3,5-dione
SMILESO=C1C2C(=O)C3C4CC2CC(C4)C13
InChIInChI=1S/C11H12O2/c12-10-7-4-1-5-3-6(2-4)9(10)11(13)8(5)7/h4-9H,1-3H2
InChIKeyKVHNVTBVZHKFRS-UHFFFAOYSA-N
XLogP1.05
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.21
LogP ≤ 51.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(1R,2R,4S,5S,8R,9R,11R,12R)-pentacyclo[10.2.1.15,8.02,11.04,9]hexadecane-3,10-dione
CID 98477807
1,3-dihydroxy-10,11,12-trioxo-2,3,4,4a,5,5a,6,6a,7,10a,11a,12a-dodecahydro-1H-tetracene-2-carboxamide
CID 123138609
2,3-dicyclohexylcyclopropan-1-one
CID 11172060
bicyclo[1.1.1]pentan-2-one
CID 13356641
(1S,2R,6R,7S)-4-oxatricyclo[5.2.1.02,6]decane-3,5-dione
CID 98048036
(1S,2S,6S,7S)-4-oxatricyclo[5.2.1.02,6]decane-3,5-dione
CID 98048070
bicyclo[1.1.0]butane-2,4-dione
CID 86144370
(1S,3R,5S,7S)-tricyclo[5.1.0.03,5]octane-2,6-dione
CID 98164011
(1S,2R,4S,6S,7R)-4-methyltricyclo[5.2.1.02,6]decan-3-one
CID 130918583
(1S,6S)-tricyclo[2.2.1.02,6]heptan-3-one
CID 6994514
(1S,2S,3R,5S,6S,7S,9R,10S)-pentacyclo[5.4.0.02,6.03,10.05,9]undecane-8,11-dione
CID 124710529
(1S,8R)-bicyclo[6.1.0]nonane-4,5-dione
CID 14201809

Frequently Asked Questions

What is the IUPAC name of tetracyclo[5.3.1.02,6.04,9]undecane-3,5-dione?
The IUPAC name of tetracyclo[5.3.1.02,6.04,9]undecane-3,5-dione (CID 12636160) is tetracyclo[5.3.1.02,6.04,9]undecane-3,5-dione.
What is the SMILES notation for tetracyclo[5.3.1.02,6.04,9]undecane-3,5-dione?
The canonical SMILES for tetracyclo[5.3.1.02,6.04,9]undecane-3,5-dione is O=C1C2C(=O)C3C4CC2CC(C4)C13.
What is the InChIKey of tetracyclo[5.3.1.02,6.04,9]undecane-3,5-dione?
The InChIKey is KVHNVTBVZHKFRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12O2/c12-10-7-4-1-5-3-6(2-4)9(10)11(13)8(5)7/h4-9H,1-3H2.
What are the key properties of tetracyclo[5.3.1.02,6.04,9]undecane-3,5-dione?
tetracyclo[5.3.1.02,6.04,9]undecane-3,5-dione has a molecular weight of 176.21 g/mol, XLogP of 1.05, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tetracyclo[5.3.1.02,6.04,9]undecane-3,5-dione is sourced from PubChem (CID 12636160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).