1,2,3,10a-tetrahydrobenzo[8]annulene

C12H14 — CID 131884681

IUPAC1,2,3,10a-tetrahydrobenzo[8]annulene
SMILESC1=CC=CC2CCCC=C2C=C1
InChIInChI=1S/C12H14/c1-2-4-8-12-10-6-5-9-11(12)7-3-1/h1-4,7-9,12H,5-6,10H2
InChIKeyCJSXPVYGCUUTIR-UHFFFAOYSA-N
MW158.24 g/mol
LogP3.40
Rot. Bonds

About 1,2,3,10a-tetrahydrobenzo[8]annulene

1,2,3,10a-tetrahydrobenzo[8]annulene (PubChem CID 131884681) has the molecular formula C12H14 and a molecular weight of 158.24 g/mol. Its IUPAC name is 1,2,3,10a-tetrahydrobenzo[8]annulene.

Molecular Properties

Compound Name1,2,3,10a-tetrahydrobenzo[8]annulene
PubChem CID131884681
Molecular FormulaC12H14
Molecular Weight158.24 g/mol
Exact Mass158.11
IUPAC Name1,2,3,10a-tetrahydrobenzo[8]annulene
SMILESC1=CC=CC2CCCC=C2C=C1
InChIInChI=1S/C12H14/c1-2-4-8-12-10-6-5-9-11(12)7-3-1/h1-4,7-9,12H,5-6,10H2
InChIKeyCJSXPVYGCUUTIR-UHFFFAOYSA-N
XLogP3.40
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.24
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of 1,2,3,10a-tetrahydrobenzo[8]annulene?
The IUPAC name of 1,2,3,10a-tetrahydrobenzo[8]annulene (CID 131884681) is 1,2,3,10a-tetrahydrobenzo[8]annulene.
What is the SMILES notation for 1,2,3,10a-tetrahydrobenzo[8]annulene?
The canonical SMILES for 1,2,3,10a-tetrahydrobenzo[8]annulene is C1=CC=CC2CCCC=C2C=C1.
What is the InChIKey of 1,2,3,10a-tetrahydrobenzo[8]annulene?
The InChIKey is CJSXPVYGCUUTIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14/c1-2-4-8-12-10-6-5-9-11(12)7-3-1/h1-4,7-9,12H,5-6,10H2.
What are the key properties of 1,2,3,10a-tetrahydrobenzo[8]annulene?
1,2,3,10a-tetrahydrobenzo[8]annulene has a molecular weight of 158.24 g/mol, XLogP of 3.40, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3,10a-tetrahydrobenzo[8]annulene is sourced from PubChem (CID 131884681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).