2-[5-(2,2-dimethylpropoxy)-3,4,4-trimethylpent-1-ynyl]-5-[3-[(2-methylpropan-2-yl)oxy]cyclobutyl]oxypyridine

C26H41NO3 — CID 146180102

IUPAC2-[5-(2,2-dimethylpropoxy)-3,4,4-trimethylpent-1-ynyl]-5-[3-[(2-methylpropan-2-yl)oxy]cyclobutyl]oxypyridine
SMILESCC(C#Cc1ccc(OC2CC(OC(C)(C)C)C2)cn1)C(C)(C)COCC(C)(C)C
InChIInChI=1S/C26H41NO3/c1-19(26(8,9)18-28-17-24(2,3)4)10-11-20-12-13-21(16-27-20)29-22-14-23(15-22)30-25(5,6)7/h12-13,16,19,22-23H,14-15,17-18H2,1-9H3
InChIKeyVSOKEKBPCYXYQS-UHFFFAOYSA-N
MW415.62 g/mol
LogP5.88
Rot. Bonds7

About 2-[5-(2,2-dimethylpropoxy)-3,4,4-trimethylpent-1-ynyl]-5-[3-[(2-methylpropan-2-yl)oxy]cyclobutyl]oxypyridine

2-[5-(2,2-dimethylpropoxy)-3,4,4-trimethylpent-1-ynyl]-5-[3-[(2-methylpropan-2-yl)oxy]cyclobutyl]oxypyridine (PubChem CID 146180102) has the molecular formula C26H41NO3 and a molecular weight of 415.62 g/mol. Its IUPAC name is 2-[5-(2,2-dimethylpropoxy)-3,4,4-trimethylpent-1-ynyl]-5-[3-[(2-methylpropan-2-yl)oxy]cyclobutyl]oxypyridine.

Molecular Properties

Compound Name2-[5-(2,2-dimethylpropoxy)-3,4,4-trimethylpent-1-ynyl]-5-[3-[(2-methylpropan-2-yl)oxy]cyclobutyl]oxypyridine
PubChem CID146180102
Molecular FormulaC26H41NO3
Molecular Weight415.62 g/mol
Exact Mass415.31
IUPAC Name2-[5-(2,2-dimethylpropoxy)-3,4,4-trimethylpent-1-ynyl]-5-[3-[(2-methylpropan-2-yl)oxy]cyclobutyl]oxypyridine
SMILESCC(C#Cc1ccc(OC2CC(OC(C)(C)C)C2)cn1)C(C)(C)COCC(C)(C)C
InChIInChI=1S/C26H41NO3/c1-19(26(8,9)18-28-17-24(2,3)4)10-11-20-12-13-21(16-27-20)29-22-14-23(15-22)30-25(5,6)7/h12-13,16,19,22-23H,14-15,17-18H2,1-9H3
InChIKeyVSOKEKBPCYXYQS-UHFFFAOYSA-N
XLogP5.88
TPSA40.58 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.62
LogP ≤ 55.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-Methyl-3-((S)-1-methyl-pyrrolidin-2-ylmethoxy)-pyridine
CID 10560219
2-Methyl-5-{[(2S)-1-methylpyrrolidin-2-yl]methoxy}pyridine
CID 44318904
Dimethyl-[2-(6-methyl-pyridin-3-yloxy)-ethyl]-amine
CID 44340957
N-methyl-2-[(6-methyl-3-pyridinyl)oxy]ethanamine
CID 44341059
5-Methoxy-2-methylpyridine
CID 13358777
2-(Acetoxymethyl)-3-acetoxypyridine
CID 256400
2-{[3-(Pyridin-3-yloxy)cyclohex-1-en-1-yl]ethynyl}pyridine
CID 44403652
1-[(6-Methyl-3-pyridinyl)oxymethyl]cyclopropan-1-amine;hydrochloride
CID 45265974
3-Pentyloxypyridine
CID 90346
2-Methyl-3-((R)-1-methyl-pyrrolidin-2-ylmethoxy)-pyridine
CID 10560220
N,N,N-trimethyl-2-(6-styrylpyridin-3-yloxy)ethanaminium
CID 44414669
2-Methyl-5-(3-(6-methylpyridin-2-yl)prop-2-ynyloxy)pyridine
CID 44416372

Frequently Asked Questions

What is the IUPAC name of 2-[5-(2,2-dimethylpropoxy)-3,4,4-trimethylpent-1-ynyl]-5-[3-[(2-methylpropan-2-yl)oxy]cyclobutyl]oxypyridine?
The IUPAC name of 2-[5-(2,2-dimethylpropoxy)-3,4,4-trimethylpent-1-ynyl]-5-[3-[(2-methylpropan-2-yl)oxy]cyclobutyl]oxypyridine (CID 146180102) is 2-[5-(2,2-dimethylpropoxy)-3,4,4-trimethylpent-1-ynyl]-5-[3-[(2-methylpropan-2-yl)oxy]cyclobutyl]oxypyridine.
What is the SMILES notation for 2-[5-(2,2-dimethylpropoxy)-3,4,4-trimethylpent-1-ynyl]-5-[3-[(2-methylpropan-2-yl)oxy]cyclobutyl]oxypyridine?
The canonical SMILES for 2-[5-(2,2-dimethylpropoxy)-3,4,4-trimethylpent-1-ynyl]-5-[3-[(2-methylpropan-2-yl)oxy]cyclobutyl]oxypyridine is CC(C#Cc1ccc(OC2CC(OC(C)(C)C)C2)cn1)C(C)(C)COCC(C)(C)C.
What is the InChIKey of 2-[5-(2,2-dimethylpropoxy)-3,4,4-trimethylpent-1-ynyl]-5-[3-[(2-methylpropan-2-yl)oxy]cyclobutyl]oxypyridine?
The InChIKey is VSOKEKBPCYXYQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H41NO3/c1-19(26(8,9)18-28-17-24(2,3)4)10-11-20-12-13-21(16-27-20)29-22-14-23(15-22)30-25(5,6)7/h12-13,16,19,22-23H,14-15,17-18H2,1-9H3.
What are the key properties of 2-[5-(2,2-dimethylpropoxy)-3,4,4-trimethylpent-1-ynyl]-5-[3-[(2-methylpropan-2-yl)oxy]cyclobutyl]oxypyridine?
2-[5-(2,2-dimethylpropoxy)-3,4,4-trimethylpent-1-ynyl]-5-[3-[(2-methylpropan-2-yl)oxy]cyclobutyl]oxypyridine has a molecular weight of 415.62 g/mol, XLogP of 5.88, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(2,2-dimethylpropoxy)-3,4,4-trimethylpent-1-ynyl]-5-[3-[(2-methylpropan-2-yl)oxy]cyclobutyl]oxypyridine is sourced from PubChem (CID 146180102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).