7-ethyl-1-[(2E,4E)-3-methoxyhexa-2,4-dien-2-yl]-2,6-dimethylcyclohepta-1,3-diene

C18H28O — CID 89323306

IUPAC7-ethyl-1-[(2E,4E)-3-methoxyhexa-2,4-dien-2-yl]-2,6-dimethylcyclohepta-1,3-diene
SMILESC/C=C/C(OC)=C(/C)C1=C(C)C=CCC(C)C1CC
InChIInChI=1S/C18H28O/c1-7-10-17(19-6)15(5)18-14(4)12-9-11-13(3)16(18)8-2/h7,9-10,12-13,16H,8,11H2,1-6H3/b10-7+,17-15+
InChIKeyUTGNQUXLPIWUPJ-GUNRCEPCSA-N
MW260.42 g/mol
LogP5.42
Rot. Bonds4

About 7-ethyl-1-[(2E,4E)-3-methoxyhexa-2,4-dien-2-yl]-2,6-dimethylcyclohepta-1,3-diene

7-ethyl-1-[(2E,4E)-3-methoxyhexa-2,4-dien-2-yl]-2,6-dimethylcyclohepta-1,3-diene (PubChem CID 89323306) has the molecular formula C18H28O and a molecular weight of 260.42 g/mol. Its IUPAC name is 7-ethyl-1-[(2E,4E)-3-methoxyhexa-2,4-dien-2-yl]-2,6-dimethylcyclohepta-1,3-diene.

Molecular Properties

Compound Name7-ethyl-1-[(2E,4E)-3-methoxyhexa-2,4-dien-2-yl]-2,6-dimethylcyclohepta-1,3-diene
PubChem CID89323306
Molecular FormulaC18H28O
Molecular Weight260.42 g/mol
Exact Mass260.21
IUPAC Name7-ethyl-1-[(2E,4E)-3-methoxyhexa-2,4-dien-2-yl]-2,6-dimethylcyclohepta-1,3-diene
SMILESC/C=C/C(OC)=C(/C)C1=C(C)C=CCC(C)C1CC
InChIInChI=1S/C18H28O/c1-7-10-17(19-6)15(5)18-14(4)12-9-11-13(3)16(18)8-2/h7,9-10,12-13,16H,8,11H2,1-6H3/b10-7+,17-15+
InChIKeyUTGNQUXLPIWUPJ-GUNRCEPCSA-N
XLogP5.42
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500260.42
LogP ≤ 55.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-ethyl-1-[(2E,4E)-3-methoxyhexa-2,4-dien-2-yl]-2,6-dimethylcyclohepta-1,3-diene?
The IUPAC name of 7-ethyl-1-[(2E,4E)-3-methoxyhexa-2,4-dien-2-yl]-2,6-dimethylcyclohepta-1,3-diene (CID 89323306) is 7-ethyl-1-[(2E,4E)-3-methoxyhexa-2,4-dien-2-yl]-2,6-dimethylcyclohepta-1,3-diene.
What is the SMILES notation for 7-ethyl-1-[(2E,4E)-3-methoxyhexa-2,4-dien-2-yl]-2,6-dimethylcyclohepta-1,3-diene?
The canonical SMILES for 7-ethyl-1-[(2E,4E)-3-methoxyhexa-2,4-dien-2-yl]-2,6-dimethylcyclohepta-1,3-diene is C/C=C/C(OC)=C(/C)C1=C(C)C=CCC(C)C1CC.
What is the InChIKey of 7-ethyl-1-[(2E,4E)-3-methoxyhexa-2,4-dien-2-yl]-2,6-dimethylcyclohepta-1,3-diene?
The InChIKey is UTGNQUXLPIWUPJ-GUNRCEPCSA-N. The full InChI is InChI=1S/C18H28O/c1-7-10-17(19-6)15(5)18-14(4)12-9-11-13(3)16(18)8-2/h7,9-10,12-13,16H,8,11H2,1-6H3/b10-7+,17-15+.
What are the key properties of 7-ethyl-1-[(2E,4E)-3-methoxyhexa-2,4-dien-2-yl]-2,6-dimethylcyclohepta-1,3-diene?
7-ethyl-1-[(2E,4E)-3-methoxyhexa-2,4-dien-2-yl]-2,6-dimethylcyclohepta-1,3-diene has a molecular weight of 260.42 g/mol, XLogP of 5.42, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 7-ethyl-1-[(2E,4E)-3-methoxyhexa-2,4-dien-2-yl]-2,6-dimethylcyclohepta-1,3-diene is sourced from PubChem (CID 89323306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).