2-[(2E)-2-(6-methoxy-8a-methyl-2,6,7,8-tetrahydronaphthalen-1-ylidene)ethyl]-2,3-dimethylcyclopentan-1-one

C21H30O2 — CID 59936904

IUPAC2-[(2E)-2-(6-methoxy-8a-methyl-2,6,7,8-tetrahydronaphthalen-1-ylidene)ethyl]-2,3-dimethylcyclopentan-1-one
SMILESCOC1C=C2C=CC/C(=C\CC3(C)C(=O)CCC3C)C2(C)CC1
InChIInChI=1S/C21H30O2/c1-15-8-9-19(22)20(15,2)12-10-16-6-5-7-17-14-18(23-4)11-13-21(16,17)3/h5,7,10,14-15,18H,6,8-9,11-13H2,1-4H3/b16-10+
InChIKeyIHSCXEAWHMZILS-MHWRWJLKSA-N
MW314.47 g/mol
LogP5.01
Rot. Bonds3

About 2-[(2E)-2-(6-methoxy-8a-methyl-2,6,7,8-tetrahydronaphthalen-1-ylidene)ethyl]-2,3-dimethylcyclopentan-1-one

2-[(2E)-2-(6-methoxy-8a-methyl-2,6,7,8-tetrahydronaphthalen-1-ylidene)ethyl]-2,3-dimethylcyclopentan-1-one (PubChem CID 59936904) has the molecular formula C21H30O2 and a molecular weight of 314.47 g/mol. Its IUPAC name is 2-[(2E)-2-(6-methoxy-8a-methyl-2,6,7,8-tetrahydronaphthalen-1-ylidene)ethyl]-2,3-dimethylcyclopentan-1-one.

Molecular Properties

Compound Name2-[(2E)-2-(6-methoxy-8a-methyl-2,6,7,8-tetrahydronaphthalen-1-ylidene)ethyl]-2,3-dimethylcyclopentan-1-one
PubChem CID59936904
Molecular FormulaC21H30O2
Molecular Weight314.47 g/mol
Exact Mass314.22
IUPAC Name2-[(2E)-2-(6-methoxy-8a-methyl-2,6,7,8-tetrahydronaphthalen-1-ylidene)ethyl]-2,3-dimethylcyclopentan-1-one
SMILESCOC1C=C2C=CC/C(=C\CC3(C)C(=O)CCC3C)C2(C)CC1
InChIInChI=1S/C21H30O2/c1-15-8-9-19(22)20(15,2)12-10-16-6-5-7-17-14-18(23-4)11-13-21(16,17)3/h5,7,10,14-15,18H,6,8-9,11-13H2,1-4H3/b16-10+
InChIKeyIHSCXEAWHMZILS-MHWRWJLKSA-N
XLogP5.01
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500314.47
LogP ≤ 55.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(2E)-2-(6-methoxy-8a-methyl-2,6,7,8-tetrahydronaphthalen-1-ylidene)ethyl]-2,3-dimethylcyclopentan-1-one?
The IUPAC name of 2-[(2E)-2-(6-methoxy-8a-methyl-2,6,7,8-tetrahydronaphthalen-1-ylidene)ethyl]-2,3-dimethylcyclopentan-1-one (CID 59936904) is 2-[(2E)-2-(6-methoxy-8a-methyl-2,6,7,8-tetrahydronaphthalen-1-ylidene)ethyl]-2,3-dimethylcyclopentan-1-one.
What is the SMILES notation for 2-[(2E)-2-(6-methoxy-8a-methyl-2,6,7,8-tetrahydronaphthalen-1-ylidene)ethyl]-2,3-dimethylcyclopentan-1-one?
The canonical SMILES for 2-[(2E)-2-(6-methoxy-8a-methyl-2,6,7,8-tetrahydronaphthalen-1-ylidene)ethyl]-2,3-dimethylcyclopentan-1-one is COC1C=C2C=CC/C(=C\CC3(C)C(=O)CCC3C)C2(C)CC1.
What is the InChIKey of 2-[(2E)-2-(6-methoxy-8a-methyl-2,6,7,8-tetrahydronaphthalen-1-ylidene)ethyl]-2,3-dimethylcyclopentan-1-one?
The InChIKey is IHSCXEAWHMZILS-MHWRWJLKSA-N. The full InChI is InChI=1S/C21H30O2/c1-15-8-9-19(22)20(15,2)12-10-16-6-5-7-17-14-18(23-4)11-13-21(16,17)3/h5,7,10,14-15,18H,6,8-9,11-13H2,1-4H3/b16-10+.
What are the key properties of 2-[(2E)-2-(6-methoxy-8a-methyl-2,6,7,8-tetrahydronaphthalen-1-ylidene)ethyl]-2,3-dimethylcyclopentan-1-one?
2-[(2E)-2-(6-methoxy-8a-methyl-2,6,7,8-tetrahydronaphthalen-1-ylidene)ethyl]-2,3-dimethylcyclopentan-1-one has a molecular weight of 314.47 g/mol, XLogP of 5.01, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2E)-2-(6-methoxy-8a-methyl-2,6,7,8-tetrahydronaphthalen-1-ylidene)ethyl]-2,3-dimethylcyclopentan-1-one is sourced from PubChem (CID 59936904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).