1,4-dimethyl-3,5,6,6a,7,8-hexahydrobenzo[e]azulene-2,9-dione

C16H18O2 — CID 102410357

IUPAC1,4-dimethyl-3,5,6,6a,7,8-hexahydrobenzo[e]azulene-2,9-dione
SMILESCC1=C2CC(=O)C(C)=C2C2=CC(=O)CCC2CC1
InChIInChI=1S/C16H18O2/c1-9-3-4-11-5-6-12(17)7-14(11)16-10(2)15(18)8-13(9)16/h7,11H,3-6,8H2,1-2H3
InChIKeyQZAWIRKCEUEGPN-UHFFFAOYSA-N
MW242.32 g/mol
LogP3.29
Rot. Bonds

About 1,4-dimethyl-3,5,6,6a,7,8-hexahydrobenzo[e]azulene-2,9-dione

1,4-dimethyl-3,5,6,6a,7,8-hexahydrobenzo[e]azulene-2,9-dione (PubChem CID 102410357) has the molecular formula C16H18O2 and a molecular weight of 242.32 g/mol. Its IUPAC name is 1,4-dimethyl-3,5,6,6a,7,8-hexahydrobenzo[e]azulene-2,9-dione.

Molecular Properties

Compound Name1,4-dimethyl-3,5,6,6a,7,8-hexahydrobenzo[e]azulene-2,9-dione
PubChem CID102410357
Molecular FormulaC16H18O2
Molecular Weight242.32 g/mol
Exact Mass242.13
IUPAC Name1,4-dimethyl-3,5,6,6a,7,8-hexahydrobenzo[e]azulene-2,9-dione
SMILESCC1=C2CC(=O)C(C)=C2C2=CC(=O)CCC2CC1
InChIInChI=1S/C16H18O2/c1-9-3-4-11-5-6-12(17)7-14(11)16-10(2)15(18)8-13(9)16/h7,11H,3-6,8H2,1-2H3
InChIKeyQZAWIRKCEUEGPN-UHFFFAOYSA-N
XLogP3.29
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.32
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

3,5,6,6a,7,8-hexahydrobenzo[e]azulene-2,9-dione
CID 102410355
8,8-dimethyl-3,4,4a,5,6,7-hexahydronaphthalen-2-one
CID 14712623
13,14-dimethoxytricyclo[9.4.0.02,7]pentadeca-1(15),2,11,13-tetraen-4-one
CID 623410
(3aR)-3a,6-dimethyl-1,2,4,5,9,10,10a,11,11a,11b-decahydrocyclopenta[a]anthracene-3,8-dione
CID 18635341
(3aS,4aS)-1-trimethylsilyl-3,3a,4,4a,5,6-hexahydrocyclopenta[a]indene-2,7-dione
CID 10467804
(3aS,9bS)-1-acetyl-6-methyl-3-methylidene-4,5,7,9b-tetrahydro-3aH-azuleno[4,5-b]pyrrole-2,8-dione
CID 162648346
3-hydroxy-3a,6-dimethyl-2,3,4,5,9,10,10a,11,11a,11b-decahydro-1H-cyclopenta[a]anthracen-8-one
CID 15926625
(4S)-4-hydroxy-3-methylcyclohex-2-en-1-one
CID 11550009
1,2,9,9a-tetrahydrofluoren-3-one
CID 12514901
7-methoxy-3,3a,4,5,6,7-hexahydro-2H-azulen-1-one
CID 11367355
(4aS,8R)-8-methyl-4,4a,5,6,7,8-hexahydro-3H-naphthalen-2-one
CID 98653489
3,5-dimethylcyclohept-2-en-1-one
CID 170694473

Frequently Asked Questions

What is the IUPAC name of 1,4-dimethyl-3,5,6,6a,7,8-hexahydrobenzo[e]azulene-2,9-dione?
The IUPAC name of 1,4-dimethyl-3,5,6,6a,7,8-hexahydrobenzo[e]azulene-2,9-dione (CID 102410357) is 1,4-dimethyl-3,5,6,6a,7,8-hexahydrobenzo[e]azulene-2,9-dione.
What is the SMILES notation for 1,4-dimethyl-3,5,6,6a,7,8-hexahydrobenzo[e]azulene-2,9-dione?
The canonical SMILES for 1,4-dimethyl-3,5,6,6a,7,8-hexahydrobenzo[e]azulene-2,9-dione is CC1=C2CC(=O)C(C)=C2C2=CC(=O)CCC2CC1.
What is the InChIKey of 1,4-dimethyl-3,5,6,6a,7,8-hexahydrobenzo[e]azulene-2,9-dione?
The InChIKey is QZAWIRKCEUEGPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18O2/c1-9-3-4-11-5-6-12(17)7-14(11)16-10(2)15(18)8-13(9)16/h7,11H,3-6,8H2,1-2H3.
What are the key properties of 1,4-dimethyl-3,5,6,6a,7,8-hexahydrobenzo[e]azulene-2,9-dione?
1,4-dimethyl-3,5,6,6a,7,8-hexahydrobenzo[e]azulene-2,9-dione has a molecular weight of 242.32 g/mol, XLogP of 3.29, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-dimethyl-3,5,6,6a,7,8-hexahydrobenzo[e]azulene-2,9-dione is sourced from PubChem (CID 102410357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).