4-[(2S,3R)-3-undecyloxiran-2-yl]but-2-yn-1-ol

C17H30O2 — CID 46854481

IUPAC4-[(2S,3R)-3-undecyloxiran-2-yl]but-2-yn-1-ol
SMILESCCCCCCCCCCC[C@H]1O[C@H]1CC#CCO
InChIInChI=1S/C17H30O2/c1-2-3-4-5-6-7-8-9-10-13-16-17(19-16)14-11-12-15-18/h16-18H,2-10,13-15H2,1H3/t16-,17+/m1/s1
InChIKeyUIXHCBNQYCWWMS-SJORKVTESA-N
MW266.42 g/mol
LogP4.06
Rot. Bonds11

About 4-[(2S,3R)-3-undecyloxiran-2-yl]but-2-yn-1-ol

4-[(2S,3R)-3-undecyloxiran-2-yl]but-2-yn-1-ol (PubChem CID 46854481) has the molecular formula C17H30O2 and a molecular weight of 266.42 g/mol. Its IUPAC name is 4-[(2S,3R)-3-undecyloxiran-2-yl]but-2-yn-1-ol.

Molecular Properties

Compound Name4-[(2S,3R)-3-undecyloxiran-2-yl]but-2-yn-1-ol
PubChem CID46854481
Molecular FormulaC17H30O2
Molecular Weight266.42 g/mol
Exact Mass266.22
IUPAC Name4-[(2S,3R)-3-undecyloxiran-2-yl]but-2-yn-1-ol
SMILESCCCCCCCCCCC[C@H]1O[C@H]1CC#CCO
InChIInChI=1S/C17H30O2/c1-2-3-4-5-6-7-8-9-10-13-16-17(19-16)14-11-12-15-18/h16-18H,2-10,13-15H2,1H3/t16-,17+/m1/s1
InChIKeyUIXHCBNQYCWWMS-SJORKVTESA-N
XLogP4.06
TPSA32.76 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.42
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 4-[(2S,3R)-3-undecyloxiran-2-yl]but-2-yn-1-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2R,3S)-2-pent-2-ynyl-3-[[(2S,3R)-3-undecyloxiran-2-yl]methyl]oxirane
CID 11131031
(2R,3S)-2-(3-bromoprop-2-ynyl)-3-heptyloxirane
CID 11108037
(2S,3S)-2,3-dioctyloxirane
CID 71399050
(2S,3R)-2-nonyl-3-octyloxirane
CID 169439821
2-hexyl-3-pentadecyloxirane
CID 21447526
2-heptyl-3-octyloxirane
CID 57269313
4-[(2S,3R)-3-decyloxiran-2-yl]butan-1-ol
CID 170849392
9-(3-heptyloxiran-2-yl)nonan-1-ol
CID 102117929
[(2S,3S)-3-heptyloxiran-2-yl]methanol
CID 11019334
2-butyl-3-undecyloxirane
CID 88518775
2-[(2S,3S)-3-pentyloxiran-2-yl]ethanol
CID 102157766
[(2R,3S)-3-pentyloxiran-2-yl]methanol
CID 11344086

Frequently Asked Questions

What is the IUPAC name of 4-[(2S,3R)-3-undecyloxiran-2-yl]but-2-yn-1-ol?
The IUPAC name of 4-[(2S,3R)-3-undecyloxiran-2-yl]but-2-yn-1-ol (CID 46854481) is 4-[(2S,3R)-3-undecyloxiran-2-yl]but-2-yn-1-ol.
What is the SMILES notation for 4-[(2S,3R)-3-undecyloxiran-2-yl]but-2-yn-1-ol?
The canonical SMILES for 4-[(2S,3R)-3-undecyloxiran-2-yl]but-2-yn-1-ol is CCCCCCCCCCC[C@H]1O[C@H]1CC#CCO.
What is the InChIKey of 4-[(2S,3R)-3-undecyloxiran-2-yl]but-2-yn-1-ol?
The InChIKey is UIXHCBNQYCWWMS-SJORKVTESA-N. The full InChI is InChI=1S/C17H30O2/c1-2-3-4-5-6-7-8-9-10-13-16-17(19-16)14-11-12-15-18/h16-18H,2-10,13-15H2,1H3/t16-,17+/m1/s1.
What are the key properties of 4-[(2S,3R)-3-undecyloxiran-2-yl]but-2-yn-1-ol?
4-[(2S,3R)-3-undecyloxiran-2-yl]but-2-yn-1-ol has a molecular weight of 266.42 g/mol, XLogP of 4.06, 11 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S,3R)-3-undecyloxiran-2-yl]but-2-yn-1-ol is sourced from PubChem (CID 46854481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).