1-(2-tert-butyl-1-methoxy-5,5-dimethylhex-1-enyl)-3-methoxybenzene

C20H32O2 — CID 54004902

IUPAC1-(2-tert-butyl-1-methoxy-5,5-dimethylhex-1-enyl)-3-methoxybenzene
SMILESCOC(=C(CCC(C)(C)C)C(C)(C)C)c1cccc(OC)c1
InChIInChI=1S/C20H32O2/c1-19(2,3)13-12-17(20(4,5)6)18(22-8)15-10-9-11-16(14-15)21-7/h9-11,14H,12-13H2,1-8H3
InChIKeyKOECRJRRDFGLDQ-UHFFFAOYSA-N
MW304.47 g/mol
LogP5.93
Rot. Bonds5

About 1-(2-tert-butyl-1-methoxy-5,5-dimethylhex-1-enyl)-3-methoxybenzene

1-(2-tert-butyl-1-methoxy-5,5-dimethylhex-1-enyl)-3-methoxybenzene (PubChem CID 54004902) has the molecular formula C20H32O2 and a molecular weight of 304.47 g/mol. Its IUPAC name is 1-(2-tert-butyl-1-methoxy-5,5-dimethylhex-1-enyl)-3-methoxybenzene.

Molecular Properties

Compound Name1-(2-tert-butyl-1-methoxy-5,5-dimethylhex-1-enyl)-3-methoxybenzene
PubChem CID54004902
Molecular FormulaC20H32O2
Molecular Weight304.47 g/mol
Exact Mass304.24
IUPAC Name1-(2-tert-butyl-1-methoxy-5,5-dimethylhex-1-enyl)-3-methoxybenzene
SMILESCOC(=C(CCC(C)(C)C)C(C)(C)C)c1cccc(OC)c1
InChIInChI=1S/C20H32O2/c1-19(2,3)13-12-17(20(4,5)6)18(22-8)15-10-9-11-16(14-15)21-7/h9-11,14H,12-13H2,1-8H3
InChIKeyKOECRJRRDFGLDQ-UHFFFAOYSA-N
XLogP5.93
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500304.47
LogP ≤ 55.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(2-tert-butyl-1-methoxy-5,5-dimethylhex-1-enyl)-3-methoxybenzene?
The IUPAC name of 1-(2-tert-butyl-1-methoxy-5,5-dimethylhex-1-enyl)-3-methoxybenzene (CID 54004902) is 1-(2-tert-butyl-1-methoxy-5,5-dimethylhex-1-enyl)-3-methoxybenzene.
What is the SMILES notation for 1-(2-tert-butyl-1-methoxy-5,5-dimethylhex-1-enyl)-3-methoxybenzene?
The canonical SMILES for 1-(2-tert-butyl-1-methoxy-5,5-dimethylhex-1-enyl)-3-methoxybenzene is COC(=C(CCC(C)(C)C)C(C)(C)C)c1cccc(OC)c1.
What is the InChIKey of 1-(2-tert-butyl-1-methoxy-5,5-dimethylhex-1-enyl)-3-methoxybenzene?
The InChIKey is KOECRJRRDFGLDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32O2/c1-19(2,3)13-12-17(20(4,5)6)18(22-8)15-10-9-11-16(14-15)21-7/h9-11,14H,12-13H2,1-8H3.
What are the key properties of 1-(2-tert-butyl-1-methoxy-5,5-dimethylhex-1-enyl)-3-methoxybenzene?
1-(2-tert-butyl-1-methoxy-5,5-dimethylhex-1-enyl)-3-methoxybenzene has a molecular weight of 304.47 g/mol, XLogP of 5.93, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-tert-butyl-1-methoxy-5,5-dimethylhex-1-enyl)-3-methoxybenzene is sourced from PubChem (CID 54004902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).