(2E,4E)-6-tert-butyl-5-ethenyl-2-methoxy-3,8,8-trimethylnona-2,4-diene

C19H34O — CID 88992623

IUPAC(2E,4E)-6-tert-butyl-5-ethenyl-2-methoxy-3,8,8-trimethylnona-2,4-diene
SMILESC=C/C(=C\C(C)=C(/C)OC)C(CC(C)(C)C)C(C)(C)C
InChIInChI=1S/C19H34O/c1-11-16(12-14(2)15(3)20-10)17(19(7,8)9)13-18(4,5)6/h11-12,17H,1,13H2,2-10H3/b15-14+,16-12+
InChIKeyNWPUYIBFYSNMTO-ADVYFISISA-N
MW278.48 g/mol
LogP6.14
Rot. Bonds5

About (2E,4E)-6-tert-butyl-5-ethenyl-2-methoxy-3,8,8-trimethylnona-2,4-diene

(2E,4E)-6-tert-butyl-5-ethenyl-2-methoxy-3,8,8-trimethylnona-2,4-diene (PubChem CID 88992623) has the molecular formula C19H34O and a molecular weight of 278.48 g/mol. Its IUPAC name is (2E,4E)-6-tert-butyl-5-ethenyl-2-methoxy-3,8,8-trimethylnona-2,4-diene.

Molecular Properties

Compound Name(2E,4E)-6-tert-butyl-5-ethenyl-2-methoxy-3,8,8-trimethylnona-2,4-diene
PubChem CID88992623
Molecular FormulaC19H34O
Molecular Weight278.48 g/mol
Exact Mass278.26
IUPAC Name(2E,4E)-6-tert-butyl-5-ethenyl-2-methoxy-3,8,8-trimethylnona-2,4-diene
SMILESC=C/C(=C\C(C)=C(/C)OC)C(CC(C)(C)C)C(C)(C)C
InChIInChI=1S/C19H34O/c1-11-16(12-14(2)15(3)20-10)17(19(7,8)9)13-18(4,5)6/h11-12,17H,1,13H2,2-10H3/b15-14+,16-12+
InChIKeyNWPUYIBFYSNMTO-ADVYFISISA-N
XLogP6.14
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500278.48
LogP ≤ 56.14
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 (2E,4E)-6-tert-butyl-5-ethenyl-2-methoxy-3,8,8-trimethylnona-2,4-diene?
The IUPAC name of (2E,4E)-6-tert-butyl-5-ethenyl-2-methoxy-3,8,8-trimethylnona-2,4-diene (CID 88992623) is (2E,4E)-6-tert-butyl-5-ethenyl-2-methoxy-3,8,8-trimethylnona-2,4-diene.
What is the SMILES notation for (2E,4E)-6-tert-butyl-5-ethenyl-2-methoxy-3,8,8-trimethylnona-2,4-diene?
The canonical SMILES for (2E,4E)-6-tert-butyl-5-ethenyl-2-methoxy-3,8,8-trimethylnona-2,4-diene is C=C/C(=C\C(C)=C(/C)OC)C(CC(C)(C)C)C(C)(C)C.
What is the InChIKey of (2E,4E)-6-tert-butyl-5-ethenyl-2-methoxy-3,8,8-trimethylnona-2,4-diene?
The InChIKey is NWPUYIBFYSNMTO-ADVYFISISA-N. The full InChI is InChI=1S/C19H34O/c1-11-16(12-14(2)15(3)20-10)17(19(7,8)9)13-18(4,5)6/h11-12,17H,1,13H2,2-10H3/b15-14+,16-12+.
What are the key properties of (2E,4E)-6-tert-butyl-5-ethenyl-2-methoxy-3,8,8-trimethylnona-2,4-diene?
(2E,4E)-6-tert-butyl-5-ethenyl-2-methoxy-3,8,8-trimethylnona-2,4-diene has a molecular weight of 278.48 g/mol, XLogP of 6.14, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E)-6-tert-butyl-5-ethenyl-2-methoxy-3,8,8-trimethylnona-2,4-diene is sourced from PubChem (CID 88992623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).