4-[(2-methylpropan-2-yl)oxy]hept-2-yn-1-ol

C11H20O2 — CID 139252347

IUPAC4-[(2-methylpropan-2-yl)oxy]hept-2-yn-1-ol
SMILESCCCC(C#CCO)OC(C)(C)C
InChIInChI=1S/C11H20O2/c1-5-7-10(8-6-9-12)13-11(2,3)4/h10,12H,5,7,9H2,1-4H3
InChIKeyMZONJNVFMNWUCG-UHFFFAOYSA-N
MW184.28 g/mol
LogP1.97
Rot. Bonds3

About 4-[(2-methylpropan-2-yl)oxy]hept-2-yn-1-ol

4-[(2-methylpropan-2-yl)oxy]hept-2-yn-1-ol (PubChem CID 139252347) has the molecular formula C11H20O2 and a molecular weight of 184.28 g/mol. Its IUPAC name is 4-[(2-methylpropan-2-yl)oxy]hept-2-yn-1-ol.

Molecular Properties

Compound Name4-[(2-methylpropan-2-yl)oxy]hept-2-yn-1-ol
PubChem CID139252347
Molecular FormulaC11H20O2
Molecular Weight184.28 g/mol
Exact Mass184.15
IUPAC Name4-[(2-methylpropan-2-yl)oxy]hept-2-yn-1-ol
SMILESCCCC(C#CCO)OC(C)(C)C
InChIInChI=1S/C11H20O2/c1-5-7-10(8-6-9-12)13-11(2,3)4/h10,12H,5,7,9H2,1-4H3
InChIKeyMZONJNVFMNWUCG-UHFFFAOYSA-N
XLogP1.97
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.28
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2R,4R)-4-[(2R)-oct-3-yn-2-yl]oxypentan-2-ol
CID 13571209
(2R,4R)-4-[(2S)-oct-3-yn-2-yl]oxypentan-2-ol
CID 13571210
(2R,4R)-4-[(3R)-non-4-yn-3-yl]oxypentan-2-ol
CID 13571213
(2R,4R)-4-[(3S)-non-4-yn-3-yl]oxypentan-2-ol
CID 13571214
4-Butoxy-2-methylbut-3-yn-2-ol
CID 15004645
2-Methyloct-3-yne-2,5-diol
CID 86219889
6-Methoxy-6-methylhept-4-yne-1,2-diol
CID 129753351
5-Methyl-3-octyne-2,5-diol
CID 129803657
4-Methylnon-5-yne-4,8-diol
CID 129804539
4-Methoxyhept-2-yn-1-ol
CID 130128030
4-Methoxy-4-methylhept-2-yn-1-ol
CID 134897015
(2R,4R)-4-[(4R)-dec-5-yn-4-yl]oxypentan-2-ol
CID 134906123

Frequently Asked Questions

What is the IUPAC name of 4-[(2-methylpropan-2-yl)oxy]hept-2-yn-1-ol?
The IUPAC name of 4-[(2-methylpropan-2-yl)oxy]hept-2-yn-1-ol (CID 139252347) is 4-[(2-methylpropan-2-yl)oxy]hept-2-yn-1-ol.
What is the SMILES notation for 4-[(2-methylpropan-2-yl)oxy]hept-2-yn-1-ol?
The canonical SMILES for 4-[(2-methylpropan-2-yl)oxy]hept-2-yn-1-ol is CCCC(C#CCO)OC(C)(C)C.
What is the InChIKey of 4-[(2-methylpropan-2-yl)oxy]hept-2-yn-1-ol?
The InChIKey is MZONJNVFMNWUCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20O2/c1-5-7-10(8-6-9-12)13-11(2,3)4/h10,12H,5,7,9H2,1-4H3.
What are the key properties of 4-[(2-methylpropan-2-yl)oxy]hept-2-yn-1-ol?
4-[(2-methylpropan-2-yl)oxy]hept-2-yn-1-ol has a molecular weight of 184.28 g/mol, XLogP of 1.97, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-methylpropan-2-yl)oxy]hept-2-yn-1-ol is sourced from PubChem (CID 139252347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).