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

C11H16 — CID 123449003

IUPAC4,5-didehydro-2,3,3a,6,7,8,9,9a-octahydro-1H-cyclopenta[8]annulene
SMILESC1#CC2CCCC2CCCC1
InChIInChI=1S/C11H16/c1-2-4-7-11-9-5-8-10(11)6-3-1/h10-11H,1-3,5-6,8-9H2
InChIKeyDINOGFBEZNCBAA-UHFFFAOYSA-N
MW148.25 g/mol
LogP2.98
Rot. Bonds

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

4,5-didehydro-2,3,3a,6,7,8,9,9a-octahydro-1H-cyclopenta[8]annulene (PubChem CID 123449003) has the molecular formula C11H16 and a molecular weight of 148.25 g/mol. Its IUPAC name is 4,5-didehydro-2,3,3a,6,7,8,9,9a-octahydro-1H-cyclopenta[8]annulene.

Molecular Properties

Compound Name4,5-didehydro-2,3,3a,6,7,8,9,9a-octahydro-1H-cyclopenta[8]annulene
PubChem CID123449003
Molecular FormulaC11H16
Molecular Weight148.25 g/mol
Exact Mass148.13
IUPAC Name4,5-didehydro-2,3,3a,6,7,8,9,9a-octahydro-1H-cyclopenta[8]annulene
SMILESC1#CC2CCCC2CCCC1
InChIInChI=1S/C11H16/c1-2-4-7-11-9-5-8-10(11)6-3-1/h10-11H,1-3,5-6,8-9H2
InChIKeyDINOGFBEZNCBAA-UHFFFAOYSA-N
XLogP2.98
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500148.25
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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

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Related Compounds

3-cyclohexylcycloundecyne
CID 21224664
3-iodocyclooctyne
CID 174879521
bicyclo[4.1.0]hept-2-yne
CID 154474134
1,2,3,3a,4,5,6,7,8,9,10,10a-dodecahydrocyclopenta[9]annulene
CID 58552309
1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene;2,3,3a,4,5,6,7,7a-octahydro-1H-indene;1,2,3,3a,4,5,6,6a-octahydropentalene;cyclobutane;cycloheptane;cyclohexane;cyclooctane;cyclopentane;cyclopropane
CID 158726060
(3aR,12aR)-1,2,3,3a,4,5,6,7,8,9,10,11,12,12a-tetradecahydrocyclopenta[11]annulene
CID 14112261
tricyclo[11.3.0.05,9]hexadecane
CID 154595560
tricyclo[11.9.0.05,8]docosane
CID 123241919
pentacyclo[23.18.0.05,21.08,16.029,41]tritetracontane
CID 123459742
hexacyclo[23.22.0.05,20.08,15.028,44.032,40]heptatetracontane
CID 123895586
(2R)-2-[(1S)-cyclooct-2-yn-1-yl]-2-hydroxyacetic acid
CID 124561894
1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene;λ2-plumbane
CID 173135911

Frequently Asked Questions

What is the IUPAC name of 4,5-didehydro-2,3,3a,6,7,8,9,9a-octahydro-1H-cyclopenta[8]annulene?
The IUPAC name of 4,5-didehydro-2,3,3a,6,7,8,9,9a-octahydro-1H-cyclopenta[8]annulene (CID 123449003) is 4,5-didehydro-2,3,3a,6,7,8,9,9a-octahydro-1H-cyclopenta[8]annulene.
What is the SMILES notation for 4,5-didehydro-2,3,3a,6,7,8,9,9a-octahydro-1H-cyclopenta[8]annulene?
The canonical SMILES for 4,5-didehydro-2,3,3a,6,7,8,9,9a-octahydro-1H-cyclopenta[8]annulene is C1#CC2CCCC2CCCC1.
What is the InChIKey of 4,5-didehydro-2,3,3a,6,7,8,9,9a-octahydro-1H-cyclopenta[8]annulene?
The InChIKey is DINOGFBEZNCBAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16/c1-2-4-7-11-9-5-8-10(11)6-3-1/h10-11H,1-3,5-6,8-9H2.
What are the key properties of 4,5-didehydro-2,3,3a,6,7,8,9,9a-octahydro-1H-cyclopenta[8]annulene?
4,5-didehydro-2,3,3a,6,7,8,9,9a-octahydro-1H-cyclopenta[8]annulene has a molecular weight of 148.25 g/mol, XLogP of 2.98, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-didehydro-2,3,3a,6,7,8,9,9a-octahydro-1H-cyclopenta[8]annulene is sourced from PubChem (CID 123449003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).