5-(2-tert-butyl-4-methylnona-2,3-dien-8-ynyl)-2,2-dimethyl-5-prop-2-ynyl-1,3-dioxane

C23H34O2 — CID 102123510

IUPAC5-(2-tert-butyl-4-methylnona-2,3-dien-8-ynyl)-2,2-dimethyl-5-prop-2-ynyl-1,3-dioxane
SMILESC#CCCCC(C)=C=C(CC1(CC#C)COC(C)(C)OC1)C(C)(C)C
InChIInChI=1S/C23H34O2/c1-9-11-12-13-19(3)15-20(21(4,5)6)16-23(14-10-2)17-24-22(7,8)25-18-23/h1-2H,11-14,16-18H2,3-8H3
InChIKeyFQURVVJSFRNGHW-UHFFFAOYSA-N
MW342.52 g/mol
LogP5.49
Rot. Bonds6

About 5-(2-tert-butyl-4-methylnona-2,3-dien-8-ynyl)-2,2-dimethyl-5-prop-2-ynyl-1,3-dioxane

5-(2-tert-butyl-4-methylnona-2,3-dien-8-ynyl)-2,2-dimethyl-5-prop-2-ynyl-1,3-dioxane (PubChem CID 102123510) has the molecular formula C23H34O2 and a molecular weight of 342.52 g/mol. Its IUPAC name is 5-(2-tert-butyl-4-methylnona-2,3-dien-8-ynyl)-2,2-dimethyl-5-prop-2-ynyl-1,3-dioxane.

Molecular Properties

Compound Name5-(2-tert-butyl-4-methylnona-2,3-dien-8-ynyl)-2,2-dimethyl-5-prop-2-ynyl-1,3-dioxane
PubChem CID102123510
Molecular FormulaC23H34O2
Molecular Weight342.52 g/mol
Exact Mass342.26
IUPAC Name5-(2-tert-butyl-4-methylnona-2,3-dien-8-ynyl)-2,2-dimethyl-5-prop-2-ynyl-1,3-dioxane
SMILESC#CCCCC(C)=C=C(CC1(CC#C)COC(C)(C)OC1)C(C)(C)C
InChIInChI=1S/C23H34O2/c1-9-11-12-13-19(3)15-20(21(4,5)6)16-23(14-10-2)17-24-22(7,8)25-18-23/h1-2H,11-14,16-18H2,3-8H3
InChIKeyFQURVVJSFRNGHW-UHFFFAOYSA-N
XLogP5.49
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 ≤ 55.49
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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Related Compounds

5-(2-Tert-butylhexa-2,3-dienyl)-2,2-dimethyl-5-prop-2-ynyl-1,3-dioxane
CID 11808424
2-(2-Tert-butyl-4-methylpenta-2,3-dienyl)-2-nona-2,8-diynyl-1,3-dioxane
CID 15468796
3-[5-(2-Tert-butylhexa-2,3-dienyl)-2,2-dimethyl-1,3-dioxan-5-yl]prop-1-ynyl-trimethylsilane
CID 135047946
5-(2,4-Dimethylpenta-2,3-dienyl)-2,2-dimethyl-5-prop-2-ynyl-1,3-dioxane
CID 101726762
2-(3-Tert-butyl-3-methylpent-4-ynyl)-2,5,5-trimethyl-1,3-dioxane
CID 101010352
8-[5-(2-Tert-butylhexa-2,3-dienyl)-2,2-dimethyl-1,3-dioxan-5-yl]octa-1,6-diynyl-trimethylsilane
CID 102000907
5-(2-Tert-butyl-4-methylpenta-2,3-dienyl)-2,2-dimethyl-5-nona-2,8-diynyl-1,3-dioxane
CID 102123511

Frequently Asked Questions

What is the IUPAC name of 5-(2-tert-butyl-4-methylnona-2,3-dien-8-ynyl)-2,2-dimethyl-5-prop-2-ynyl-1,3-dioxane?
The IUPAC name of 5-(2-tert-butyl-4-methylnona-2,3-dien-8-ynyl)-2,2-dimethyl-5-prop-2-ynyl-1,3-dioxane (CID 102123510) is 5-(2-tert-butyl-4-methylnona-2,3-dien-8-ynyl)-2,2-dimethyl-5-prop-2-ynyl-1,3-dioxane.
What is the SMILES notation for 5-(2-tert-butyl-4-methylnona-2,3-dien-8-ynyl)-2,2-dimethyl-5-prop-2-ynyl-1,3-dioxane?
The canonical SMILES for 5-(2-tert-butyl-4-methylnona-2,3-dien-8-ynyl)-2,2-dimethyl-5-prop-2-ynyl-1,3-dioxane is C#CCCCC(C)=C=C(CC1(CC#C)COC(C)(C)OC1)C(C)(C)C.
What is the InChIKey of 5-(2-tert-butyl-4-methylnona-2,3-dien-8-ynyl)-2,2-dimethyl-5-prop-2-ynyl-1,3-dioxane?
The InChIKey is FQURVVJSFRNGHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34O2/c1-9-11-12-13-19(3)15-20(21(4,5)6)16-23(14-10-2)17-24-22(7,8)25-18-23/h1-2H,11-14,16-18H2,3-8H3.
What are the key properties of 5-(2-tert-butyl-4-methylnona-2,3-dien-8-ynyl)-2,2-dimethyl-5-prop-2-ynyl-1,3-dioxane?
5-(2-tert-butyl-4-methylnona-2,3-dien-8-ynyl)-2,2-dimethyl-5-prop-2-ynyl-1,3-dioxane has a molecular weight of 342.52 g/mol, XLogP of 5.49, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-tert-butyl-4-methylnona-2,3-dien-8-ynyl)-2,2-dimethyl-5-prop-2-ynyl-1,3-dioxane is sourced from PubChem (CID 102123510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).