(1R)-1-[(2S,3R)-2-ethynyloxetan-3-yl]hexan-1-ol

C11H18O2 — CID 134928946

IUPAC(1R)-1-[(2S,3R)-2-ethynyloxetan-3-yl]hexan-1-ol
SMILESC#C[C@H]1OC[C@@H]1[C@H](O)CCCCC
InChIInChI=1S/C11H18O2/c1-3-5-6-7-10(12)9-8-13-11(9)4-2/h2,9-12H,3,5-8H2,1H3/t9-,10-,11-/m1/s1
InChIKeyWEEMVTQEFFIXRX-GMTAPVOTSA-N
MW182.26 g/mol
LogP1.58
Rot. Bonds5

About (1R)-1-[(2S,3R)-2-ethynyloxetan-3-yl]hexan-1-ol

(1R)-1-[(2S,3R)-2-ethynyloxetan-3-yl]hexan-1-ol (PubChem CID 134928946) has the molecular formula C11H18O2 and a molecular weight of 182.26 g/mol. Its IUPAC name is (1R)-1-[(2S,3R)-2-ethynyloxetan-3-yl]hexan-1-ol.

Molecular Properties

Compound Name(1R)-1-[(2S,3R)-2-ethynyloxetan-3-yl]hexan-1-ol
PubChem CID134928946
Molecular FormulaC11H18O2
Molecular Weight182.26 g/mol
Exact Mass182.13
IUPAC Name(1R)-1-[(2S,3R)-2-ethynyloxetan-3-yl]hexan-1-ol
SMILESC#C[C@H]1OC[C@@H]1[C@H](O)CCCCC
InChIInChI=1S/C11H18O2/c1-3-5-6-7-10(12)9-8-13-11(9)4-2/h2,9-12H,3,5-8H2,1H3/t9-,10-,11-/m1/s1
InChIKeyWEEMVTQEFFIXRX-GMTAPVOTSA-N
XLogP1.58
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.26
LogP ≤ 51.58
H-Bond Donors ≤ 51
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 (1R)-1-[(2S,3R)-2-ethynyloxetan-3-yl]hexan-1-ol?
The IUPAC name of (1R)-1-[(2S,3R)-2-ethynyloxetan-3-yl]hexan-1-ol (CID 134928946) is (1R)-1-[(2S,3R)-2-ethynyloxetan-3-yl]hexan-1-ol.
What is the SMILES notation for (1R)-1-[(2S,3R)-2-ethynyloxetan-3-yl]hexan-1-ol?
The canonical SMILES for (1R)-1-[(2S,3R)-2-ethynyloxetan-3-yl]hexan-1-ol is C#C[C@H]1OC[C@@H]1[C@H](O)CCCCC.
What is the InChIKey of (1R)-1-[(2S,3R)-2-ethynyloxetan-3-yl]hexan-1-ol?
The InChIKey is WEEMVTQEFFIXRX-GMTAPVOTSA-N. The full InChI is InChI=1S/C11H18O2/c1-3-5-6-7-10(12)9-8-13-11(9)4-2/h2,9-12H,3,5-8H2,1H3/t9-,10-,11-/m1/s1.
What are the key properties of (1R)-1-[(2S,3R)-2-ethynyloxetan-3-yl]hexan-1-ol?
(1R)-1-[(2S,3R)-2-ethynyloxetan-3-yl]hexan-1-ol has a molecular weight of 182.26 g/mol, XLogP of 1.58, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-[(2S,3R)-2-ethynyloxetan-3-yl]hexan-1-ol is sourced from PubChem (CID 134928946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).