4,4a,5,6,7,8,9,9a-octahydro-1H-benzo[7]annulene

C11H18 — CID 123938044

IUPAC4,4a,5,6,7,8,9,9a-octahydro-1H-benzo[7]annulene
SMILESC1=CCC2CCCCCC2C1
InChIInChI=1S/C11H18/c1-2-6-10-8-4-5-9-11(10)7-3-1/h4-5,10-11H,1-3,6-9H2
InChIKeyCFRSVOCUAVJSGO-UHFFFAOYSA-N
MW150.27 g/mol
LogP3.53
Rot. Bonds

About 4,4a,5,6,7,8,9,9a-octahydro-1H-benzo[7]annulene

4,4a,5,6,7,8,9,9a-octahydro-1H-benzo[7]annulene (PubChem CID 123938044) has the molecular formula C11H18 and a molecular weight of 150.27 g/mol. Its IUPAC name is 4,4a,5,6,7,8,9,9a-octahydro-1H-benzo[7]annulene.

Molecular Properties

Compound Name4,4a,5,6,7,8,9,9a-octahydro-1H-benzo[7]annulene
PubChem CID123938044
Molecular FormulaC11H18
Molecular Weight150.27 g/mol
Exact Mass150.14
IUPAC Name4,4a,5,6,7,8,9,9a-octahydro-1H-benzo[7]annulene
SMILESC1=CCC2CCCCCC2C1
InChIInChI=1S/C11H18/c1-2-6-10-8-4-5-9-11(10)7-3-1/h4-5,10-11H,1-3,6-9H2
InChIKeyCFRSVOCUAVJSGO-UHFFFAOYSA-N
XLogP3.53
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500150.27
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

4-cyclopentylcyclohexene
CID 524571
(4aR)-2,3,4,4a,5,6,7,8,9,9a-decahydro-1H-benzo[7]annulene
CID 58427678
cyclohexylcycloheptane
CID 524589
cyclononylcycloicosane
CID 123187062
benzene;cyclohexylcyclohexane
CID 160520949
(3aS,7aS)-3a,4,5,6,7,7a-hexahydro-1H-indene
CID 12721347
cyclododecene;cyclohexylcyclohexane
CID 173310836
3,12-dicyclohexyl-1,2-diazacyclododeca-1,5,9-triene
CID 56630335
2,3,4,4a,5,6,7,8,9,9a-decahydro-1H-benzo[7]annulene;1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene;2,3,3a,4,7,7a-hexahydro-1H-indene;4,4a,5,6,7,8,9,9a-octahydro-1H-benzo[7]annulene;2,3,3a,4,5,6,7,7a-octahydro-1H-indene;1,2,3,4,4a,5,8,8a-octahydronaphthalene;2,3-dihydro-1H-indene;2,3,4,5,6,7-hexahydro-1H-indene;2,3,4,5,6,7,8,9-octahydro-1H-benzo[7]annulene;1,2,3,4,5,6,7,8-octahydronaphthalene;6,7,8,9-tetrahydro-5H-benzo[7]annulene;1,2,3,4-tetrahydronaphthalene
CID 158308483
1-cyclohexyl-4-[4-[4-[4-[4-(4-cyclohexylcyclohexyl)cyclohexyl]cyclohexyl]cyclohexyl]cyclohexyl]cyclohexane
CID 123286414
(3aR,12aR)-1,2,3,3a,4,5,6,7,8,9,10,11,12,12a-tetradecahydrocyclopenta[11]annulene
CID 14112261
1,2,3,3a,4,5,6,7,8,9,10,10a-dodecahydrocyclopenta[9]annulene
CID 58552309

Frequently Asked Questions

What is the IUPAC name of 4,4a,5,6,7,8,9,9a-octahydro-1H-benzo[7]annulene?
The IUPAC name of 4,4a,5,6,7,8,9,9a-octahydro-1H-benzo[7]annulene (CID 123938044) is 4,4a,5,6,7,8,9,9a-octahydro-1H-benzo[7]annulene.
What is the SMILES notation for 4,4a,5,6,7,8,9,9a-octahydro-1H-benzo[7]annulene?
The canonical SMILES for 4,4a,5,6,7,8,9,9a-octahydro-1H-benzo[7]annulene is C1=CCC2CCCCCC2C1.
What is the InChIKey of 4,4a,5,6,7,8,9,9a-octahydro-1H-benzo[7]annulene?
The InChIKey is CFRSVOCUAVJSGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18/c1-2-6-10-8-4-5-9-11(10)7-3-1/h4-5,10-11H,1-3,6-9H2.
What are the key properties of 4,4a,5,6,7,8,9,9a-octahydro-1H-benzo[7]annulene?
4,4a,5,6,7,8,9,9a-octahydro-1H-benzo[7]annulene has a molecular weight of 150.27 g/mol, XLogP of 3.53, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4a,5,6,7,8,9,9a-octahydro-1H-benzo[7]annulene is sourced from PubChem (CID 123938044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).