(3S)-4-methyl-3-[(2-methylpropan-2-yl)oxy]oct-1-yne

C13H24O — CID 22821242

IUPAC(3S)-4-methyl-3-[(2-methylpropan-2-yl)oxy]oct-1-yne
SMILESC#C[C@@H](OC(C)(C)C)C(C)CCCC
InChIInChI=1S/C13H24O/c1-7-9-10-11(3)12(8-2)14-13(4,5)6/h2,11-12H,7,9-10H2,1,3-6H3/t11?,12-/m1/s1
InChIKeyQXZSYVHYGFQDEK-PIJUOVFKSA-N
MW196.33 g/mol
LogP3.63
Rot. Bonds5

About (3S)-4-methyl-3-[(2-methylpropan-2-yl)oxy]oct-1-yne

(3S)-4-methyl-3-[(2-methylpropan-2-yl)oxy]oct-1-yne (PubChem CID 22821242) has the molecular formula C13H24O and a molecular weight of 196.33 g/mol. Its IUPAC name is (3S)-4-methyl-3-[(2-methylpropan-2-yl)oxy]oct-1-yne.

Molecular Properties

Compound Name(3S)-4-methyl-3-[(2-methylpropan-2-yl)oxy]oct-1-yne
PubChem CID22821242
Molecular FormulaC13H24O
Molecular Weight196.33 g/mol
Exact Mass196.18
IUPAC Name(3S)-4-methyl-3-[(2-methylpropan-2-yl)oxy]oct-1-yne
SMILESC#C[C@@H](OC(C)(C)C)C(C)CCCC
InChIInChI=1S/C13H24O/c1-7-9-10-11(3)12(8-2)14-13(4,5)6/h2,11-12H,7,9-10H2,1,3-6H3/t11?,12-/m1/s1
InChIKeyQXZSYVHYGFQDEK-PIJUOVFKSA-N
XLogP3.63
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.33
LogP ≤ 53.63
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 (3S)-4-methyl-3-[(2-methylpropan-2-yl)oxy]oct-1-yne?
The IUPAC name of (3S)-4-methyl-3-[(2-methylpropan-2-yl)oxy]oct-1-yne (CID 22821242) is (3S)-4-methyl-3-[(2-methylpropan-2-yl)oxy]oct-1-yne.
What is the SMILES notation for (3S)-4-methyl-3-[(2-methylpropan-2-yl)oxy]oct-1-yne?
The canonical SMILES for (3S)-4-methyl-3-[(2-methylpropan-2-yl)oxy]oct-1-yne is C#C[C@@H](OC(C)(C)C)C(C)CCCC.
What is the InChIKey of (3S)-4-methyl-3-[(2-methylpropan-2-yl)oxy]oct-1-yne?
The InChIKey is QXZSYVHYGFQDEK-PIJUOVFKSA-N. The full InChI is InChI=1S/C13H24O/c1-7-9-10-11(3)12(8-2)14-13(4,5)6/h2,11-12H,7,9-10H2,1,3-6H3/t11?,12-/m1/s1.
What are the key properties of (3S)-4-methyl-3-[(2-methylpropan-2-yl)oxy]oct-1-yne?
(3S)-4-methyl-3-[(2-methylpropan-2-yl)oxy]oct-1-yne has a molecular weight of 196.33 g/mol, XLogP of 3.63, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-methyl-3-[(2-methylpropan-2-yl)oxy]oct-1-yne is sourced from PubChem (CID 22821242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).