5-(2-tert-butyl-4-methylpenta-2,3-dienyl)-2,2-dimethyl-5-nona-2,8-diynyl-1,3-dioxane

C25H38O2 — CID 102123511

IUPAC5-(2-tert-butyl-4-methylpenta-2,3-dienyl)-2,2-dimethyl-5-nona-2,8-diynyl-1,3-dioxane
SMILESC#CCCCCC#CCC1(CC(=C=C(C)C)C(C)(C)C)COC(C)(C)OC1
InChIInChI=1S/C25H38O2/c1-9-10-11-12-13-14-15-16-25(19-26-24(7,8)27-20-25)18-22(17-21(2)3)23(4,5)6/h1H,10-13,16,18-20H2,2-8H3
InChIKeyGKKNLBAPPHKHBJ-UHFFFAOYSA-N
MW370.58 g/mol
LogP6.27
Rot. Bonds6

About 5-(2-tert-butyl-4-methylpenta-2,3-dienyl)-2,2-dimethyl-5-nona-2,8-diynyl-1,3-dioxane

5-(2-tert-butyl-4-methylpenta-2,3-dienyl)-2,2-dimethyl-5-nona-2,8-diynyl-1,3-dioxane (PubChem CID 102123511) has the molecular formula C25H38O2 and a molecular weight of 370.58 g/mol. Its IUPAC name is 5-(2-tert-butyl-4-methylpenta-2,3-dienyl)-2,2-dimethyl-5-nona-2,8-diynyl-1,3-dioxane.

Molecular Properties

Compound Name5-(2-tert-butyl-4-methylpenta-2,3-dienyl)-2,2-dimethyl-5-nona-2,8-diynyl-1,3-dioxane
PubChem CID102123511
Molecular FormulaC25H38O2
Molecular Weight370.58 g/mol
Exact Mass370.29
IUPAC Name5-(2-tert-butyl-4-methylpenta-2,3-dienyl)-2,2-dimethyl-5-nona-2,8-diynyl-1,3-dioxane
SMILESC#CCCCCC#CCC1(CC(=C=C(C)C)C(C)(C)C)COC(C)(C)OC1
InChIInChI=1S/C25H38O2/c1-9-10-11-12-13-14-15-16-25(19-26-24(7,8)27-20-25)18-22(17-21(2)3)23(4,5)6/h1H,10-13,16,18-20H2,2-8H3
InChIKeyGKKNLBAPPHKHBJ-UHFFFAOYSA-N
XLogP6.27
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.58
LogP ≤ 56.27
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-methylnona-2,3-dien-8-ynyl)-2,2-dimethyl-5-prop-2-ynyl-1,3-dioxane
CID 102123510

Frequently Asked Questions

What is the IUPAC name of 5-(2-tert-butyl-4-methylpenta-2,3-dienyl)-2,2-dimethyl-5-nona-2,8-diynyl-1,3-dioxane?
The IUPAC name of 5-(2-tert-butyl-4-methylpenta-2,3-dienyl)-2,2-dimethyl-5-nona-2,8-diynyl-1,3-dioxane (CID 102123511) is 5-(2-tert-butyl-4-methylpenta-2,3-dienyl)-2,2-dimethyl-5-nona-2,8-diynyl-1,3-dioxane.
What is the SMILES notation for 5-(2-tert-butyl-4-methylpenta-2,3-dienyl)-2,2-dimethyl-5-nona-2,8-diynyl-1,3-dioxane?
The canonical SMILES for 5-(2-tert-butyl-4-methylpenta-2,3-dienyl)-2,2-dimethyl-5-nona-2,8-diynyl-1,3-dioxane is C#CCCCCC#CCC1(CC(=C=C(C)C)C(C)(C)C)COC(C)(C)OC1.
What is the InChIKey of 5-(2-tert-butyl-4-methylpenta-2,3-dienyl)-2,2-dimethyl-5-nona-2,8-diynyl-1,3-dioxane?
The InChIKey is GKKNLBAPPHKHBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H38O2/c1-9-10-11-12-13-14-15-16-25(19-26-24(7,8)27-20-25)18-22(17-21(2)3)23(4,5)6/h1H,10-13,16,18-20H2,2-8H3.
What are the key properties of 5-(2-tert-butyl-4-methylpenta-2,3-dienyl)-2,2-dimethyl-5-nona-2,8-diynyl-1,3-dioxane?
5-(2-tert-butyl-4-methylpenta-2,3-dienyl)-2,2-dimethyl-5-nona-2,8-diynyl-1,3-dioxane has a molecular weight of 370.58 g/mol, XLogP of 6.27, 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-methylpenta-2,3-dienyl)-2,2-dimethyl-5-nona-2,8-diynyl-1,3-dioxane is sourced from PubChem (CID 102123511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).