(2E,4E)-6-tert-butyl-5-ethenyl-8,8-dimethyl-3-(3-methylpentan-3-yloxy)nona-2,4-diene

C23H42O — CID 134502376

IUPAC(2E,4E)-6-tert-butyl-5-ethenyl-8,8-dimethyl-3-(3-methylpentan-3-yloxy)nona-2,4-diene
SMILESC=C/C(=C\C(=C/C)OC(C)(CC)CC)C(CC(C)(C)C)C(C)(C)C
InChIInChI=1S/C23H42O/c1-12-18(20(22(8,9)10)17-21(5,6)7)16-19(13-2)24-23(11,14-3)15-4/h12-13,16,20H,1,14-15,17H2,2-11H3/b18-16+,19-13+
InChIKeyGJEDJZJTUXVQQI-OGNJPQJQSA-N
MW334.59 g/mol
LogP7.70
Rot. Bonds8

About (2E,4E)-6-tert-butyl-5-ethenyl-8,8-dimethyl-3-(3-methylpentan-3-yloxy)nona-2,4-diene

(2E,4E)-6-tert-butyl-5-ethenyl-8,8-dimethyl-3-(3-methylpentan-3-yloxy)nona-2,4-diene (PubChem CID 134502376) has the molecular formula C23H42O and a molecular weight of 334.59 g/mol. Its IUPAC name is (2E,4E)-6-tert-butyl-5-ethenyl-8,8-dimethyl-3-(3-methylpentan-3-yloxy)nona-2,4-diene.

Molecular Properties

Compound Name(2E,4E)-6-tert-butyl-5-ethenyl-8,8-dimethyl-3-(3-methylpentan-3-yloxy)nona-2,4-diene
PubChem CID134502376
Molecular FormulaC23H42O
Molecular Weight334.59 g/mol
Exact Mass334.32
IUPAC Name(2E,4E)-6-tert-butyl-5-ethenyl-8,8-dimethyl-3-(3-methylpentan-3-yloxy)nona-2,4-diene
SMILESC=C/C(=C\C(=C/C)OC(C)(CC)CC)C(CC(C)(C)C)C(C)(C)C
InChIInChI=1S/C23H42O/c1-12-18(20(22(8,9)10)17-21(5,6)7)16-19(13-2)24-23(11,14-3)15-4/h12-13,16,20H,1,14-15,17H2,2-11H3/b18-16+,19-13+
InChIKeyGJEDJZJTUXVQQI-OGNJPQJQSA-N
XLogP7.70
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500334.59
LogP ≤ 57.70
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-8,8-dimethyl-3-(3-methylpentan-3-yloxy)nona-2,4-diene?
The IUPAC name of (2E,4E)-6-tert-butyl-5-ethenyl-8,8-dimethyl-3-(3-methylpentan-3-yloxy)nona-2,4-diene (CID 134502376) is (2E,4E)-6-tert-butyl-5-ethenyl-8,8-dimethyl-3-(3-methylpentan-3-yloxy)nona-2,4-diene.
What is the SMILES notation for (2E,4E)-6-tert-butyl-5-ethenyl-8,8-dimethyl-3-(3-methylpentan-3-yloxy)nona-2,4-diene?
The canonical SMILES for (2E,4E)-6-tert-butyl-5-ethenyl-8,8-dimethyl-3-(3-methylpentan-3-yloxy)nona-2,4-diene is C=C/C(=C\C(=C/C)OC(C)(CC)CC)C(CC(C)(C)C)C(C)(C)C.
What is the InChIKey of (2E,4E)-6-tert-butyl-5-ethenyl-8,8-dimethyl-3-(3-methylpentan-3-yloxy)nona-2,4-diene?
The InChIKey is GJEDJZJTUXVQQI-OGNJPQJQSA-N. The full InChI is InChI=1S/C23H42O/c1-12-18(20(22(8,9)10)17-21(5,6)7)16-19(13-2)24-23(11,14-3)15-4/h12-13,16,20H,1,14-15,17H2,2-11H3/b18-16+,19-13+.
What are the key properties of (2E,4E)-6-tert-butyl-5-ethenyl-8,8-dimethyl-3-(3-methylpentan-3-yloxy)nona-2,4-diene?
(2E,4E)-6-tert-butyl-5-ethenyl-8,8-dimethyl-3-(3-methylpentan-3-yloxy)nona-2,4-diene has a molecular weight of 334.59 g/mol, XLogP of 7.70, 8 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-8,8-dimethyl-3-(3-methylpentan-3-yloxy)nona-2,4-diene is sourced from PubChem (CID 134502376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).