2-[(E)-2-methoxyethenyl]-1,3,3-trimethylcyclohexene

C12H20O — CID 5314087

IUPAC2-[(E)-2-methoxyethenyl]-1,3,3-trimethylcyclohexene
SMILESCO/C=C/C1=C(C)CCCC1(C)C
InChIInChI=1S/C12H20O/c1-10-6-5-8-12(2,3)11(10)7-9-13-4/h7,9H,5-6,8H2,1-4H3/b9-7+
InChIKeyYGPWFXRJDDMKAD-VQHVLOKHSA-N
MW180.29 g/mol
LogP3.67
Rot. Bonds2

About 2-[(E)-2-methoxyethenyl]-1,3,3-trimethylcyclohexene

2-[(E)-2-methoxyethenyl]-1,3,3-trimethylcyclohexene (PubChem CID 5314087) has the molecular formula C12H20O and a molecular weight of 180.29 g/mol. Its IUPAC name is 2-[(E)-2-methoxyethenyl]-1,3,3-trimethylcyclohexene.

Molecular Properties

Compound Name2-[(E)-2-methoxyethenyl]-1,3,3-trimethylcyclohexene
PubChem CID5314087
Molecular FormulaC12H20O
Molecular Weight180.29 g/mol
Exact Mass180.15
IUPAC Name2-[(E)-2-methoxyethenyl]-1,3,3-trimethylcyclohexene
SMILESCO/C=C/C1=C(C)CCCC1(C)C
InChIInChI=1S/C12H20O/c1-10-6-5-8-12(2,3)11(10)7-9-13-4/h7,9H,5-6,8H2,1-4H3/b9-7+
InChIKeyYGPWFXRJDDMKAD-VQHVLOKHSA-N
XLogP3.67
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.29
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 2-[(E)-2-methoxyethenyl]-1,3,3-trimethylcyclohexene?
The IUPAC name of 2-[(E)-2-methoxyethenyl]-1,3,3-trimethylcyclohexene (CID 5314087) is 2-[(E)-2-methoxyethenyl]-1,3,3-trimethylcyclohexene.
What is the SMILES notation for 2-[(E)-2-methoxyethenyl]-1,3,3-trimethylcyclohexene?
The canonical SMILES for 2-[(E)-2-methoxyethenyl]-1,3,3-trimethylcyclohexene is CO/C=C/C1=C(C)CCCC1(C)C.
What is the InChIKey of 2-[(E)-2-methoxyethenyl]-1,3,3-trimethylcyclohexene?
The InChIKey is YGPWFXRJDDMKAD-VQHVLOKHSA-N. The full InChI is InChI=1S/C12H20O/c1-10-6-5-8-12(2,3)11(10)7-9-13-4/h7,9H,5-6,8H2,1-4H3/b9-7+.
What are the key properties of 2-[(E)-2-methoxyethenyl]-1,3,3-trimethylcyclohexene?
2-[(E)-2-methoxyethenyl]-1,3,3-trimethylcyclohexene has a molecular weight of 180.29 g/mol, XLogP of 3.67, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-2-methoxyethenyl]-1,3,3-trimethylcyclohexene is sourced from PubChem (CID 5314087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).