2-methyl-2,3a,5,6,7,8,9,9a-octahydro-1H-cyclopenta[8]annulene-3,4-dione

C12H18O2 — CID 15499466

IUPAC2-methyl-2,3a,5,6,7,8,9,9a-octahydro-1H-cyclopenta[8]annulene-3,4-dione
SMILESCC1CC2CCCCCC(=O)C2C1=O
InChIInChI=1S/C12H18O2/c1-8-7-9-5-3-2-4-6-10(13)11(9)12(8)14/h8-9,11H,2-7H2,1H3
InChIKeyZZSBRUBCUBCOOO-UHFFFAOYSA-N
MW194.27 g/mol
LogP2.36
Rot. Bonds

About 2-methyl-2,3a,5,6,7,8,9,9a-octahydro-1H-cyclopenta[8]annulene-3,4-dione

2-methyl-2,3a,5,6,7,8,9,9a-octahydro-1H-cyclopenta[8]annulene-3,4-dione (PubChem CID 15499466) has the molecular formula C12H18O2 and a molecular weight of 194.27 g/mol. Its IUPAC name is 2-methyl-2,3a,5,6,7,8,9,9a-octahydro-1H-cyclopenta[8]annulene-3,4-dione.

Molecular Properties

Compound Name2-methyl-2,3a,5,6,7,8,9,9a-octahydro-1H-cyclopenta[8]annulene-3,4-dione
PubChem CID15499466
Molecular FormulaC12H18O2
Molecular Weight194.27 g/mol
Exact Mass194.13
IUPAC Name2-methyl-2,3a,5,6,7,8,9,9a-octahydro-1H-cyclopenta[8]annulene-3,4-dione
SMILESCC1CC2CCCCCC(=O)C2C1=O
InChIInChI=1S/C12H18O2/c1-8-7-9-5-3-2-4-6-10(13)11(9)12(8)14/h8-9,11H,2-7H2,1H3
InChIKeyZZSBRUBCUBCOOO-UHFFFAOYSA-N
XLogP2.36
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.27
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-methyl-2,3a,5,6,7,8,9,9a-octahydro-1H-cyclopenta[8]annulene-3,4-dione with MolForge

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Related Compounds

(8S)-bicyclo[6.1.0]nonan-2-one
CID 90487048
bicyclo[13.1.0]hexadecan-2-one
CID 543951
(3aR,10aS)-2,3,3a,5,6,7,8,9,10,10a-decahydro-1H-cyclopenta[9]annulen-4-one
CID 102063189
3-methylcyclododecane-1,2-dione
CID 12995105
2-cycloheptyl-7-methylcycloheptan-1-one
CID 154083547
trans-(2R,3R)-2-iodo-3-methylcycloheptan-1-one
CID 101089137
(4aR,8R,8aS)-8-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-naphthalen-1-one
CID 14970656
2,3-dicyclohexylcyclopropan-1-one
CID 11172060
3-methylbicyclo[13.1.0]hexadecan-5-one
CID 23149558
1,3,8-trioxo-4,4a,5,6,7,8a-hexahydronaphthalene-2-carboxylic acid
CID 152746056
2-(5-methylmorpholin-3-yl)cycloheptan-1-one
CID 116685230
2-methylcyclohexan-1-one;methyl formate
CID 174899830

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2,3a,5,6,7,8,9,9a-octahydro-1H-cyclopenta[8]annulene-3,4-dione?
The IUPAC name of 2-methyl-2,3a,5,6,7,8,9,9a-octahydro-1H-cyclopenta[8]annulene-3,4-dione (CID 15499466) is 2-methyl-2,3a,5,6,7,8,9,9a-octahydro-1H-cyclopenta[8]annulene-3,4-dione.
What is the SMILES notation for 2-methyl-2,3a,5,6,7,8,9,9a-octahydro-1H-cyclopenta[8]annulene-3,4-dione?
The canonical SMILES for 2-methyl-2,3a,5,6,7,8,9,9a-octahydro-1H-cyclopenta[8]annulene-3,4-dione is CC1CC2CCCCCC(=O)C2C1=O.
What is the InChIKey of 2-methyl-2,3a,5,6,7,8,9,9a-octahydro-1H-cyclopenta[8]annulene-3,4-dione?
The InChIKey is ZZSBRUBCUBCOOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O2/c1-8-7-9-5-3-2-4-6-10(13)11(9)12(8)14/h8-9,11H,2-7H2,1H3.
What are the key properties of 2-methyl-2,3a,5,6,7,8,9,9a-octahydro-1H-cyclopenta[8]annulene-3,4-dione?
2-methyl-2,3a,5,6,7,8,9,9a-octahydro-1H-cyclopenta[8]annulene-3,4-dione has a molecular weight of 194.27 g/mol, XLogP of 2.36, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2,3a,5,6,7,8,9,9a-octahydro-1H-cyclopenta[8]annulene-3,4-dione is sourced from PubChem (CID 15499466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).