2,2a,5,6,7,8-hexahydro-1H-cyclobuta[i]inden-3-one

C11H14O — CID 130029176

IUPAC2,2a,5,6,7,8-hexahydro-1H-cyclobuta[i]inden-3-one
SMILESO=C1C=C2CCCCC23CCC13
InChIInChI=1S/C11H14O/c12-10-7-8-3-1-2-5-11(8)6-4-9(10)11/h7,9H,1-6H2
InChIKeyBUDPPGOOZKQWEP-UHFFFAOYSA-N
MW162.23 g/mol
LogP2.47
Rot. Bonds

About 2,2a,5,6,7,8-hexahydro-1H-cyclobuta[i]inden-3-one

2,2a,5,6,7,8-hexahydro-1H-cyclobuta[i]inden-3-one (PubChem CID 130029176) has the molecular formula C11H14O and a molecular weight of 162.23 g/mol. Its IUPAC name is 2,2a,5,6,7,8-hexahydro-1H-cyclobuta[i]inden-3-one.

Molecular Properties

Compound Name2,2a,5,6,7,8-hexahydro-1H-cyclobuta[i]inden-3-one
PubChem CID130029176
Molecular FormulaC11H14O
Molecular Weight162.23 g/mol
Exact Mass162.10
IUPAC Name2,2a,5,6,7,8-hexahydro-1H-cyclobuta[i]inden-3-one
SMILESO=C1C=C2CCCCC23CCC13
InChIInChI=1S/C11H14O/c12-10-7-8-3-1-2-5-11(8)6-4-9(10)11/h7,9H,1-6H2
InChIKeyBUDPPGOOZKQWEP-UHFFFAOYSA-N
XLogP2.47
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500162.23
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

tricyclo[6.3.0.01,5]undec-7-en-6-one
CID 13352001
tricyclo[6.4.1.01,5]tridec-5-ene-7,13-dione
CID 72760643
dimethyl 7-oxotricyclo[6.3.0.01,5]undec-5-ene-3,3-dicarboxylate
CID 102484614
(6S)-11-hydroxyspiro[5.5]undecan-5-one
CID 157212438
(1aR)-1,1,7,7a-tetramethyl-1a,4,5,6,7,7b-hexahydrocyclopropa[a]naphthalen-2-one
CID 171338423
(1aS,7R,7aR,7bR)-1,1,7,7a-tetramethyl-1a,4,5,6,7,7b-hexahydrocyclopropa[a]naphthalen-2-one
CID 21124439
(5S,6R)-5-hydroxyspiro[5.6]dodecan-12-one
CID 25240702
4a-hydroxy-3,4,5,6,7,8-hexahydronaphthalen-2-one
CID 22950908
(4S,5S)-4-hydroxyspiro[4.7]dodecan-12-one
CID 15438101
(4R,5S)-4-hydroxyspiro[4.6]undecan-11-one
CID 130756206
(7aS)-7a-methyl-4,5,6,7-tetrahydro-1H-inden-2-one
CID 22216641
(4aS)-4a-methyl-3,4,5,6,7,8-hexahydronaphthalen-2-one
CID 7000123

Frequently Asked Questions

What is the IUPAC name of 2,2a,5,6,7,8-hexahydro-1H-cyclobuta[i]inden-3-one?
The IUPAC name of 2,2a,5,6,7,8-hexahydro-1H-cyclobuta[i]inden-3-one (CID 130029176) is 2,2a,5,6,7,8-hexahydro-1H-cyclobuta[i]inden-3-one.
What is the SMILES notation for 2,2a,5,6,7,8-hexahydro-1H-cyclobuta[i]inden-3-one?
The canonical SMILES for 2,2a,5,6,7,8-hexahydro-1H-cyclobuta[i]inden-3-one is O=C1C=C2CCCCC23CCC13.
What is the InChIKey of 2,2a,5,6,7,8-hexahydro-1H-cyclobuta[i]inden-3-one?
The InChIKey is BUDPPGOOZKQWEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O/c12-10-7-8-3-1-2-5-11(8)6-4-9(10)11/h7,9H,1-6H2.
What are the key properties of 2,2a,5,6,7,8-hexahydro-1H-cyclobuta[i]inden-3-one?
2,2a,5,6,7,8-hexahydro-1H-cyclobuta[i]inden-3-one has a molecular weight of 162.23 g/mol, XLogP of 2.47, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2a,5,6,7,8-hexahydro-1H-cyclobuta[i]inden-3-one is sourced from PubChem (CID 130029176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).