3,5,6,6a,7,8-hexahydrobenzo[e]azulene-2,9-dione

C14H14O2 — CID 102410355

IUPAC3,5,6,6a,7,8-hexahydrobenzo[e]azulene-2,9-dione
SMILESO=C1C=C2C3=CC(=O)CC3=CCCC2CC1
InChIInChI=1S/C14H14O2/c15-11-5-4-9-2-1-3-10-6-12(16)8-14(10)13(9)7-11/h3,7-9H,1-2,4-6H2
InChIKeyRTVISOJEXRGYLV-UHFFFAOYSA-N
MW214.26 g/mol
LogP2.51
Rot. Bonds

About 3,5,6,6a,7,8-hexahydrobenzo[e]azulene-2,9-dione

3,5,6,6a,7,8-hexahydrobenzo[e]azulene-2,9-dione (PubChem CID 102410355) has the molecular formula C14H14O2 and a molecular weight of 214.26 g/mol. Its IUPAC name is 3,5,6,6a,7,8-hexahydrobenzo[e]azulene-2,9-dione.

Molecular Properties

Compound Name3,5,6,6a,7,8-hexahydrobenzo[e]azulene-2,9-dione
PubChem CID102410355
Molecular FormulaC14H14O2
Molecular Weight214.26 g/mol
Exact Mass214.10
IUPAC Name3,5,6,6a,7,8-hexahydrobenzo[e]azulene-2,9-dione
SMILESO=C1C=C2C3=CC(=O)CC3=CCCC2CC1
InChIInChI=1S/C14H14O2/c15-11-5-4-9-2-1-3-10-6-12(16)8-14(10)13(9)7-11/h3,7-9H,1-2,4-6H2
InChIKeyRTVISOJEXRGYLV-UHFFFAOYSA-N
XLogP2.51
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.26
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3,5,6,6a,7,8-hexahydrobenzo[e]azulene-2,9-dione?
The IUPAC name of 3,5,6,6a,7,8-hexahydrobenzo[e]azulene-2,9-dione (CID 102410355) is 3,5,6,6a,7,8-hexahydrobenzo[e]azulene-2,9-dione.
What is the SMILES notation for 3,5,6,6a,7,8-hexahydrobenzo[e]azulene-2,9-dione?
The canonical SMILES for 3,5,6,6a,7,8-hexahydrobenzo[e]azulene-2,9-dione is O=C1C=C2C3=CC(=O)CC3=CCCC2CC1.
What is the InChIKey of 3,5,6,6a,7,8-hexahydrobenzo[e]azulene-2,9-dione?
The InChIKey is RTVISOJEXRGYLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14O2/c15-11-5-4-9-2-1-3-10-6-12(16)8-14(10)13(9)7-11/h3,7-9H,1-2,4-6H2.
What are the key properties of 3,5,6,6a,7,8-hexahydrobenzo[e]azulene-2,9-dione?
3,5,6,6a,7,8-hexahydrobenzo[e]azulene-2,9-dione has a molecular weight of 214.26 g/mol, XLogP of 2.51, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5,6,6a,7,8-hexahydrobenzo[e]azulene-2,9-dione is sourced from PubChem (CID 102410355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).