(3S)-3-[(2-methylpropan-2-yl)oxy]pent-1-yne

C9H16O — CID 134890457

IUPAC(3S)-3-[(2-methylpropan-2-yl)oxy]pent-1-yne
SMILESC#C[C@H](CC)OC(C)(C)C
InChIInChI=1S/C9H16O/c1-6-8(7-2)10-9(3,4)5/h1,8H,7H2,2-5H3/t8-/m1/s1
InChIKeyPHYSFASUITZKJG-MRVPVSSYSA-N
MW140.23 g/mol
LogP2.21
Rot. Bonds2

About (3S)-3-[(2-methylpropan-2-yl)oxy]pent-1-yne

(3S)-3-[(2-methylpropan-2-yl)oxy]pent-1-yne (PubChem CID 134890457) has the molecular formula C9H16O and a molecular weight of 140.23 g/mol. Its IUPAC name is (3S)-3-[(2-methylpropan-2-yl)oxy]pent-1-yne.

Molecular Properties

Compound Name(3S)-3-[(2-methylpropan-2-yl)oxy]pent-1-yne
PubChem CID134890457
Molecular FormulaC9H16O
Molecular Weight140.23 g/mol
Exact Mass140.12
IUPAC Name(3S)-3-[(2-methylpropan-2-yl)oxy]pent-1-yne
SMILESC#C[C@H](CC)OC(C)(C)C
InChIInChI=1S/C9H16O/c1-6-8(7-2)10-9(3,4)5/h1,8H,7H2,2-5H3/t8-/m1/s1
InChIKeyPHYSFASUITZKJG-MRVPVSSYSA-N
XLogP2.21
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500140.23
LogP ≤ 52.21
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)-3-[(2-methylpropan-2-yl)oxy]pent-1-yne?
The IUPAC name of (3S)-3-[(2-methylpropan-2-yl)oxy]pent-1-yne (CID 134890457) is (3S)-3-[(2-methylpropan-2-yl)oxy]pent-1-yne.
What is the SMILES notation for (3S)-3-[(2-methylpropan-2-yl)oxy]pent-1-yne?
The canonical SMILES for (3S)-3-[(2-methylpropan-2-yl)oxy]pent-1-yne is C#C[C@H](CC)OC(C)(C)C.
What is the InChIKey of (3S)-3-[(2-methylpropan-2-yl)oxy]pent-1-yne?
The InChIKey is PHYSFASUITZKJG-MRVPVSSYSA-N. The full InChI is InChI=1S/C9H16O/c1-6-8(7-2)10-9(3,4)5/h1,8H,7H2,2-5H3/t8-/m1/s1.
What are the key properties of (3S)-3-[(2-methylpropan-2-yl)oxy]pent-1-yne?
(3S)-3-[(2-methylpropan-2-yl)oxy]pent-1-yne has a molecular weight of 140.23 g/mol, XLogP of 2.21, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[(2-methylpropan-2-yl)oxy]pent-1-yne is sourced from PubChem (CID 134890457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).