2-(2-tert-butyl-4-methylpenta-2,3-dienyl)-2-nona-2,8-diynyl-1,3-dioxane

C23H34O2 — CID 15468796

IUPAC2-(2-tert-butyl-4-methylpenta-2,3-dienyl)-2-nona-2,8-diynyl-1,3-dioxane
SMILESC#CCCCCC#CCC1(CC(=C=C(C)C)C(C)(C)C)OCCCO1
InChIInChI=1S/C23H34O2/c1-7-8-9-10-11-12-13-15-23(24-16-14-17-25-23)19-21(18-20(2)3)22(4,5)6/h1H,8-11,14-17,19H2,2-6H3
InChIKeyBACYZPVEQDAHLY-UHFFFAOYSA-N
MW342.52 g/mol
LogP5.63
Rot. Bonds6

About 2-(2-tert-butyl-4-methylpenta-2,3-dienyl)-2-nona-2,8-diynyl-1,3-dioxane

2-(2-tert-butyl-4-methylpenta-2,3-dienyl)-2-nona-2,8-diynyl-1,3-dioxane (PubChem CID 15468796) has the molecular formula C23H34O2 and a molecular weight of 342.52 g/mol. Its IUPAC name is 2-(2-tert-butyl-4-methylpenta-2,3-dienyl)-2-nona-2,8-diynyl-1,3-dioxane.

Molecular Properties

Compound Name2-(2-tert-butyl-4-methylpenta-2,3-dienyl)-2-nona-2,8-diynyl-1,3-dioxane
PubChem CID15468796
Molecular FormulaC23H34O2
Molecular Weight342.52 g/mol
Exact Mass342.26
IUPAC Name2-(2-tert-butyl-4-methylpenta-2,3-dienyl)-2-nona-2,8-diynyl-1,3-dioxane
SMILESC#CCCCCC#CCC1(CC(=C=C(C)C)C(C)(C)C)OCCCO1
InChIInChI=1S/C23H34O2/c1-7-8-9-10-11-12-13-15-23(24-16-14-17-25-23)19-21(18-20(2)3)22(4,5)6/h1H,8-11,14-17,19H2,2-6H3
InChIKeyBACYZPVEQDAHLY-UHFFFAOYSA-N
XLogP5.63
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500342.52
LogP ≤ 55.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2-tert-butyl-4-methylpenta-2,3-dienyl)-2-nona-2,8-diynyl-1,3-dioxane?
The IUPAC name of 2-(2-tert-butyl-4-methylpenta-2,3-dienyl)-2-nona-2,8-diynyl-1,3-dioxane (CID 15468796) is 2-(2-tert-butyl-4-methylpenta-2,3-dienyl)-2-nona-2,8-diynyl-1,3-dioxane.
What is the SMILES notation for 2-(2-tert-butyl-4-methylpenta-2,3-dienyl)-2-nona-2,8-diynyl-1,3-dioxane?
The canonical SMILES for 2-(2-tert-butyl-4-methylpenta-2,3-dienyl)-2-nona-2,8-diynyl-1,3-dioxane is C#CCCCCC#CCC1(CC(=C=C(C)C)C(C)(C)C)OCCCO1.
What is the InChIKey of 2-(2-tert-butyl-4-methylpenta-2,3-dienyl)-2-nona-2,8-diynyl-1,3-dioxane?
The InChIKey is BACYZPVEQDAHLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34O2/c1-7-8-9-10-11-12-13-15-23(24-16-14-17-25-23)19-21(18-20(2)3)22(4,5)6/h1H,8-11,14-17,19H2,2-6H3.
What are the key properties of 2-(2-tert-butyl-4-methylpenta-2,3-dienyl)-2-nona-2,8-diynyl-1,3-dioxane?
2-(2-tert-butyl-4-methylpenta-2,3-dienyl)-2-nona-2,8-diynyl-1,3-dioxane has a molecular weight of 342.52 g/mol, XLogP of 5.63, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-tert-butyl-4-methylpenta-2,3-dienyl)-2-nona-2,8-diynyl-1,3-dioxane is sourced from PubChem (CID 15468796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).