4a,5,6,7,8,9,10,10a-octahydrobenzo[8]annulene

C12H18 — CID 564276

IUPAC4a,5,6,7,8,9,10,10a-octahydrobenzo[8]annulene
SMILESC1=CC2CCCCCCC2C=C1
InChIInChI=1S/C12H18/c1-2-4-8-12-10-6-5-9-11(12)7-3-1/h5-6,9-12H,1-4,7-8H2
InChIKeyAQOJTWHIRUNPSZ-UHFFFAOYSA-N
MW162.28 g/mol
LogP3.70
Rot. Bonds

About 4a,5,6,7,8,9,10,10a-octahydrobenzo[8]annulene

4a,5,6,7,8,9,10,10a-octahydrobenzo[8]annulene (PubChem CID 564276) has the molecular formula C12H18 and a molecular weight of 162.28 g/mol. Its IUPAC name is 4a,5,6,7,8,9,10,10a-octahydrobenzo[8]annulene.

Molecular Properties

Compound Name4a,5,6,7,8,9,10,10a-octahydrobenzo[8]annulene
PubChem CID564276
Molecular FormulaC12H18
Molecular Weight162.28 g/mol
Exact Mass162.14
IUPAC Name4a,5,6,7,8,9,10,10a-octahydrobenzo[8]annulene
SMILESC1=CC2CCCCCCC2C=C1
InChIInChI=1S/C12H18/c1-2-4-8-12-10-6-5-9-11(12)7-3-1/h5-6,9-12H,1-4,7-8H2
InChIKeyAQOJTWHIRUNPSZ-UHFFFAOYSA-N
XLogP3.70
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500162.28
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of 4a,5,6,7,8,9,10,10a-octahydrobenzo[8]annulene?
The IUPAC name of 4a,5,6,7,8,9,10,10a-octahydrobenzo[8]annulene (CID 564276) is 4a,5,6,7,8,9,10,10a-octahydrobenzo[8]annulene.
What is the SMILES notation for 4a,5,6,7,8,9,10,10a-octahydrobenzo[8]annulene?
The canonical SMILES for 4a,5,6,7,8,9,10,10a-octahydrobenzo[8]annulene is C1=CC2CCCCCCC2C=C1.
What is the InChIKey of 4a,5,6,7,8,9,10,10a-octahydrobenzo[8]annulene?
The InChIKey is AQOJTWHIRUNPSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18/c1-2-4-8-12-10-6-5-9-11(12)7-3-1/h5-6,9-12H,1-4,7-8H2.
What are the key properties of 4a,5,6,7,8,9,10,10a-octahydrobenzo[8]annulene?
4a,5,6,7,8,9,10,10a-octahydrobenzo[8]annulene has a molecular weight of 162.28 g/mol, XLogP of 3.70, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4a,5,6,7,8,9,10,10a-octahydrobenzo[8]annulene is sourced from PubChem (CID 564276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).