6-[2-(2,2-dimethyl-6-methylidenecyclohexyl)ethyl]-2-methoxynaphthalene-1,4-dione

C22H26O3 — CID 53262716

IUPAC6-[2-(2,2-dimethyl-6-methylidenecyclohexyl)ethyl]-2-methoxynaphthalene-1,4-dione
SMILESC=C1CCCC(C)(C)C1CCc1ccc2c(c1)C(=O)C=C(OC)C2=O
InChIInChI=1S/C22H26O3/c1-14-6-5-11-22(2,3)18(14)10-8-15-7-9-16-17(12-15)19(23)13-20(25-4)21(16)24/h7,9,12-13,18H,1,5-6,8,10-11H2,2-4H3
InChIKeyQIXSHDMCYJRFNH-UHFFFAOYSA-N
MW338.45 g/mol
LogP4.91
Rot. Bonds4

About 6-[2-(2,2-dimethyl-6-methylidenecyclohexyl)ethyl]-2-methoxynaphthalene-1,4-dione

6-[2-(2,2-dimethyl-6-methylidenecyclohexyl)ethyl]-2-methoxynaphthalene-1,4-dione (PubChem CID 53262716) has the molecular formula C22H26O3 and a molecular weight of 338.45 g/mol. Its IUPAC name is 6-[2-(2,2-dimethyl-6-methylidenecyclohexyl)ethyl]-2-methoxynaphthalene-1,4-dione.

Molecular Properties

Compound Name6-[2-(2,2-dimethyl-6-methylidenecyclohexyl)ethyl]-2-methoxynaphthalene-1,4-dione
PubChem CID53262716
Molecular FormulaC22H26O3
Molecular Weight338.45 g/mol
Exact Mass338.19
IUPAC Name6-[2-(2,2-dimethyl-6-methylidenecyclohexyl)ethyl]-2-methoxynaphthalene-1,4-dione
SMILESC=C1CCCC(C)(C)C1CCc1ccc2c(c1)C(=O)C=C(OC)C2=O
InChIInChI=1S/C22H26O3/c1-14-6-5-11-22(2,3)18(14)10-8-15-7-9-16-17(12-15)19(23)13-20(25-4)21(16)24/h7,9,12-13,18H,1,5-6,8,10-11H2,2-4H3
InChIKeyQIXSHDMCYJRFNH-UHFFFAOYSA-N
XLogP4.91
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.45
LogP ≤ 54.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[2-(2,2-dimethyl-6-methylidenecyclohexyl)ethyl]-2-methoxynaphthalene-1,4-dione?
The IUPAC name of 6-[2-(2,2-dimethyl-6-methylidenecyclohexyl)ethyl]-2-methoxynaphthalene-1,4-dione (CID 53262716) is 6-[2-(2,2-dimethyl-6-methylidenecyclohexyl)ethyl]-2-methoxynaphthalene-1,4-dione.
What is the SMILES notation for 6-[2-(2,2-dimethyl-6-methylidenecyclohexyl)ethyl]-2-methoxynaphthalene-1,4-dione?
The canonical SMILES for 6-[2-(2,2-dimethyl-6-methylidenecyclohexyl)ethyl]-2-methoxynaphthalene-1,4-dione is C=C1CCCC(C)(C)C1CCc1ccc2c(c1)C(=O)C=C(OC)C2=O.
What is the InChIKey of 6-[2-(2,2-dimethyl-6-methylidenecyclohexyl)ethyl]-2-methoxynaphthalene-1,4-dione?
The InChIKey is QIXSHDMCYJRFNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26O3/c1-14-6-5-11-22(2,3)18(14)10-8-15-7-9-16-17(12-15)19(23)13-20(25-4)21(16)24/h7,9,12-13,18H,1,5-6,8,10-11H2,2-4H3.
What are the key properties of 6-[2-(2,2-dimethyl-6-methylidenecyclohexyl)ethyl]-2-methoxynaphthalene-1,4-dione?
6-[2-(2,2-dimethyl-6-methylidenecyclohexyl)ethyl]-2-methoxynaphthalene-1,4-dione has a molecular weight of 338.45 g/mol, XLogP of 4.91, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(2,2-dimethyl-6-methylidenecyclohexyl)ethyl]-2-methoxynaphthalene-1,4-dione is sourced from PubChem (CID 53262716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).