3-tert-butyl-2,2,4,4-tetramethyl-3-prop-2-ynoxypentane

C16H30O — CID 58502671

IUPAC3-tert-butyl-2,2,4,4-tetramethyl-3-prop-2-ynoxypentane
SMILESC#CCOC(C(C)(C)C)(C(C)(C)C)C(C)(C)C
InChIInChI=1S/C16H30O/c1-11-12-17-16(13(2,3)4,14(5,6)7)15(8,9)10/h1H,12H2,2-10H3
InChIKeyQQPZVSBHUGDVGL-UHFFFAOYSA-N
MW238.41 g/mol
LogP4.51
Rot. Bonds2

About 3-tert-butyl-2,2,4,4-tetramethyl-3-prop-2-ynoxypentane

3-tert-butyl-2,2,4,4-tetramethyl-3-prop-2-ynoxypentane (PubChem CID 58502671) has the molecular formula C16H30O and a molecular weight of 238.41 g/mol. Its IUPAC name is 3-tert-butyl-2,2,4,4-tetramethyl-3-prop-2-ynoxypentane.

Molecular Properties

Compound Name3-tert-butyl-2,2,4,4-tetramethyl-3-prop-2-ynoxypentane
PubChem CID58502671
Molecular FormulaC16H30O
Molecular Weight238.41 g/mol
Exact Mass238.23
IUPAC Name3-tert-butyl-2,2,4,4-tetramethyl-3-prop-2-ynoxypentane
SMILESC#CCOC(C(C)(C)C)(C(C)(C)C)C(C)(C)C
InChIInChI=1S/C16H30O/c1-11-12-17-16(13(2,3)4,14(5,6)7)15(8,9)10/h1H,12H2,2-10H3
InChIKeyQQPZVSBHUGDVGL-UHFFFAOYSA-N
XLogP4.51
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.41
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-2,2,4,4-tetramethyl-3-prop-2-ynoxypentane?
The IUPAC name of 3-tert-butyl-2,2,4,4-tetramethyl-3-prop-2-ynoxypentane (CID 58502671) is 3-tert-butyl-2,2,4,4-tetramethyl-3-prop-2-ynoxypentane.
What is the SMILES notation for 3-tert-butyl-2,2,4,4-tetramethyl-3-prop-2-ynoxypentane?
The canonical SMILES for 3-tert-butyl-2,2,4,4-tetramethyl-3-prop-2-ynoxypentane is C#CCOC(C(C)(C)C)(C(C)(C)C)C(C)(C)C.
What is the InChIKey of 3-tert-butyl-2,2,4,4-tetramethyl-3-prop-2-ynoxypentane?
The InChIKey is QQPZVSBHUGDVGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30O/c1-11-12-17-16(13(2,3)4,14(5,6)7)15(8,9)10/h1H,12H2,2-10H3.
What are the key properties of 3-tert-butyl-2,2,4,4-tetramethyl-3-prop-2-ynoxypentane?
3-tert-butyl-2,2,4,4-tetramethyl-3-prop-2-ynoxypentane has a molecular weight of 238.41 g/mol, XLogP of 4.51, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-2,2,4,4-tetramethyl-3-prop-2-ynoxypentane is sourced from PubChem (CID 58502671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).