1,2,3,4,5,5a-hexahydroheptalene

C12H16 — CID 91574943

IUPAC1,2,3,4,5,5a-hexahydroheptalene
SMILESC1=CC=C2CCCCCC2C=C1
InChIInChI=1S/C12H16/c1-3-7-11-9-5-2-6-10-12(11)8-4-1/h1,3-4,7-8,11H,2,5-6,9-10H2
InChIKeyMIMKYBGWXUAPDD-UHFFFAOYSA-N
MW160.26 g/mol
LogP3.62
Rot. Bonds

About 1,2,3,4,5,5a-hexahydroheptalene

1,2,3,4,5,5a-hexahydroheptalene (PubChem CID 91574943) has the molecular formula C12H16 and a molecular weight of 160.26 g/mol. Its IUPAC name is 1,2,3,4,5,5a-hexahydroheptalene.

Molecular Properties

Compound Name1,2,3,4,5,5a-hexahydroheptalene
PubChem CID91574943
Molecular FormulaC12H16
Molecular Weight160.26 g/mol
Exact Mass160.13
IUPAC Name1,2,3,4,5,5a-hexahydroheptalene
SMILESC1=CC=C2CCCCCC2C=C1
InChIInChI=1S/C12H16/c1-3-7-11-9-5-2-6-10-12(11)8-4-1/h1,3-4,7-8,11H,2,5-6,9-10H2
InChIKeyMIMKYBGWXUAPDD-UHFFFAOYSA-N
XLogP3.62
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.26
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of 1,2,3,4,5,5a-hexahydroheptalene?
The IUPAC name of 1,2,3,4,5,5a-hexahydroheptalene (CID 91574943) is 1,2,3,4,5,5a-hexahydroheptalene.
What is the SMILES notation for 1,2,3,4,5,5a-hexahydroheptalene?
The canonical SMILES for 1,2,3,4,5,5a-hexahydroheptalene is C1=CC=C2CCCCCC2C=C1.
What is the InChIKey of 1,2,3,4,5,5a-hexahydroheptalene?
The InChIKey is MIMKYBGWXUAPDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16/c1-3-7-11-9-5-2-6-10-12(11)8-4-1/h1,3-4,7-8,11H,2,5-6,9-10H2.
What are the key properties of 1,2,3,4,5,5a-hexahydroheptalene?
1,2,3,4,5,5a-hexahydroheptalene has a molecular weight of 160.26 g/mol, XLogP of 3.62, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3,4,5,5a-hexahydroheptalene is sourced from PubChem (CID 91574943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).