(2S)-1,2-bis(but-2-ynoxy)butane

C12H18O2 — CID 58872576

IUPAC(2S)-1,2-bis(but-2-ynoxy)butane
SMILESCC#CCOC[C@H](CC)OCC#CC
InChIInChI=1S/C12H18O2/c1-4-7-9-13-11-12(6-3)14-10-8-5-2/h12H,6,9-11H2,1-3H3/t12-/m0/s1
InChIKeyAAUSOXIVGWYSBP-LBPRGKRZSA-N
MW194.27 g/mol
LogP1.84
Rot. Bonds6

About (2S)-1,2-bis(but-2-ynoxy)butane

(2S)-1,2-bis(but-2-ynoxy)butane (PubChem CID 58872576) has the molecular formula C12H18O2 and a molecular weight of 194.27 g/mol. Its IUPAC name is (2S)-1,2-bis(but-2-ynoxy)butane.

Molecular Properties

Compound Name(2S)-1,2-bis(but-2-ynoxy)butane
PubChem CID58872576
Molecular FormulaC12H18O2
Molecular Weight194.27 g/mol
Exact Mass194.13
IUPAC Name(2S)-1,2-bis(but-2-ynoxy)butane
SMILESCC#CCOC[C@H](CC)OCC#CC
InChIInChI=1S/C12H18O2/c1-4-7-9-13-11-12(6-3)14-10-8-5-2/h12H,6,9-11H2,1-3H3/t12-/m0/s1
InChIKeyAAUSOXIVGWYSBP-LBPRGKRZSA-N
XLogP1.84
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.27
LogP ≤ 51.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 (2S)-1,2-bis(but-2-ynoxy)butane?
The IUPAC name of (2S)-1,2-bis(but-2-ynoxy)butane (CID 58872576) is (2S)-1,2-bis(but-2-ynoxy)butane.
What is the SMILES notation for (2S)-1,2-bis(but-2-ynoxy)butane?
The canonical SMILES for (2S)-1,2-bis(but-2-ynoxy)butane is CC#CCOC[C@H](CC)OCC#CC.
What is the InChIKey of (2S)-1,2-bis(but-2-ynoxy)butane?
The InChIKey is AAUSOXIVGWYSBP-LBPRGKRZSA-N. The full InChI is InChI=1S/C12H18O2/c1-4-7-9-13-11-12(6-3)14-10-8-5-2/h12H,6,9-11H2,1-3H3/t12-/m0/s1.
What are the key properties of (2S)-1,2-bis(but-2-ynoxy)butane?
(2S)-1,2-bis(but-2-ynoxy)butane has a molecular weight of 194.27 g/mol, XLogP of 1.84, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1,2-bis(but-2-ynoxy)butane is sourced from PubChem (CID 58872576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).