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

C11H16O2 — CID 13403967

IUPAC3,4,4a,5,7,8,9,9a-octahydro-2H-benzo[7]annulene-1,6-dione
SMILESO=C1CCCC2C(=O)CCCC2C1
InChIInChI=1S/C11H16O2/c12-9-4-2-5-10-8(7-9)3-1-6-11(10)13/h8,10H,1-7H2
InChIKeyLTDGKSBIYDSHIH-UHFFFAOYSA-N
MW180.25 g/mol
LogP2.11
Rot. Bonds

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

3,4,4a,5,7,8,9,9a-octahydro-2H-benzo[7]annulene-1,6-dione (PubChem CID 13403967) has the molecular formula C11H16O2 and a molecular weight of 180.25 g/mol. Its IUPAC name is 3,4,4a,5,7,8,9,9a-octahydro-2H-benzo[7]annulene-1,6-dione.

Molecular Properties

Compound Name3,4,4a,5,7,8,9,9a-octahydro-2H-benzo[7]annulene-1,6-dione
PubChem CID13403967
Molecular FormulaC11H16O2
Molecular Weight180.25 g/mol
Exact Mass180.12
IUPAC Name3,4,4a,5,7,8,9,9a-octahydro-2H-benzo[7]annulene-1,6-dione
SMILESO=C1CCCC2C(=O)CCCC2C1
InChIInChI=1S/C11H16O2/c12-9-4-2-5-10-8(7-9)3-1-6-11(10)13/h8,10H,1-7H2
InChIKeyLTDGKSBIYDSHIH-UHFFFAOYSA-N
XLogP2.11
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.25
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3,4,4a,5,7,8,9,9a-octahydro-2H-benzo[7]annulene-1,6-dione?
The IUPAC name of 3,4,4a,5,7,8,9,9a-octahydro-2H-benzo[7]annulene-1,6-dione (CID 13403967) is 3,4,4a,5,7,8,9,9a-octahydro-2H-benzo[7]annulene-1,6-dione.
What is the SMILES notation for 3,4,4a,5,7,8,9,9a-octahydro-2H-benzo[7]annulene-1,6-dione?
The canonical SMILES for 3,4,4a,5,7,8,9,9a-octahydro-2H-benzo[7]annulene-1,6-dione is O=C1CCCC2C(=O)CCCC2C1.
What is the InChIKey of 3,4,4a,5,7,8,9,9a-octahydro-2H-benzo[7]annulene-1,6-dione?
The InChIKey is LTDGKSBIYDSHIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O2/c12-9-4-2-5-10-8(7-9)3-1-6-11(10)13/h8,10H,1-7H2.
What are the key properties of 3,4,4a,5,7,8,9,9a-octahydro-2H-benzo[7]annulene-1,6-dione?
3,4,4a,5,7,8,9,9a-octahydro-2H-benzo[7]annulene-1,6-dione has a molecular weight of 180.25 g/mol, XLogP of 2.11, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,4a,5,7,8,9,9a-octahydro-2H-benzo[7]annulene-1,6-dione is sourced from PubChem (CID 13403967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).