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

C12H22O — CID 12854184

IUPAC(3S)-3-[(2-methylpropan-2-yl)oxy]oct-1-yne
SMILESC#C[C@H](CCCCC)OC(C)(C)C
InChIInChI=1S/C12H22O/c1-6-8-9-10-11(7-2)13-12(3,4)5/h2,11H,6,8-10H2,1,3-5H3/t11-/m1/s1
InChIKeyGKEYZKGEQUKCET-LLVKDONJSA-N
MW182.31 g/mol
LogP3.38
Rot. Bonds5

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

(3S)-3-[(2-methylpropan-2-yl)oxy]oct-1-yne (PubChem CID 12854184) has the molecular formula C12H22O and a molecular weight of 182.31 g/mol. Its IUPAC name is (3S)-3-[(2-methylpropan-2-yl)oxy]oct-1-yne.

Molecular Properties

Compound Name(3S)-3-[(2-methylpropan-2-yl)oxy]oct-1-yne
PubChem CID12854184
Molecular FormulaC12H22O
Molecular Weight182.31 g/mol
Exact Mass182.17
IUPAC Name(3S)-3-[(2-methylpropan-2-yl)oxy]oct-1-yne
SMILESC#C[C@H](CCCCC)OC(C)(C)C
InChIInChI=1S/C12H22O/c1-6-8-9-10-11(7-2)13-12(3,4)5/h2,11H,6,8-10H2,1,3-5H3/t11-/m1/s1
InChIKeyGKEYZKGEQUKCET-LLVKDONJSA-N
XLogP3.38
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.31
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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]oct-1-yne?
The IUPAC name of (3S)-3-[(2-methylpropan-2-yl)oxy]oct-1-yne (CID 12854184) is (3S)-3-[(2-methylpropan-2-yl)oxy]oct-1-yne.
What is the SMILES notation for (3S)-3-[(2-methylpropan-2-yl)oxy]oct-1-yne?
The canonical SMILES for (3S)-3-[(2-methylpropan-2-yl)oxy]oct-1-yne is C#C[C@H](CCCCC)OC(C)(C)C.
What is the InChIKey of (3S)-3-[(2-methylpropan-2-yl)oxy]oct-1-yne?
The InChIKey is GKEYZKGEQUKCET-LLVKDONJSA-N. The full InChI is InChI=1S/C12H22O/c1-6-8-9-10-11(7-2)13-12(3,4)5/h2,11H,6,8-10H2,1,3-5H3/t11-/m1/s1.
What are the key properties of (3S)-3-[(2-methylpropan-2-yl)oxy]oct-1-yne?
(3S)-3-[(2-methylpropan-2-yl)oxy]oct-1-yne has a molecular weight of 182.31 g/mol, XLogP of 3.38, 5 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]oct-1-yne is sourced from PubChem (CID 12854184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).