2-[(2S,3S)-3-pentyloxiran-2-yl]ethanol

C9H18O2 — CID 102157766

IUPAC2-[(2S,3S)-3-pentyloxiran-2-yl]ethanol
SMILESCCCCC[C@@H]1O[C@H]1CCO
InChIInChI=1S/C9H18O2/c1-2-3-4-5-8-9(11-8)6-7-10/h8-10H,2-7H2,1H3/t8-,9-/m0/s1
InChIKeyWPCFNWDALBRTFM-IUCAKERBSA-N
MW158.24 g/mol
LogP1.72
Rot. Bonds6

About 2-[(2S,3S)-3-pentyloxiran-2-yl]ethanol

2-[(2S,3S)-3-pentyloxiran-2-yl]ethanol (PubChem CID 102157766) has the molecular formula C9H18O2 and a molecular weight of 158.24 g/mol. Its IUPAC name is 2-[(2S,3S)-3-pentyloxiran-2-yl]ethanol.

Molecular Properties

Compound Name2-[(2S,3S)-3-pentyloxiran-2-yl]ethanol
PubChem CID102157766
Molecular FormulaC9H18O2
Molecular Weight158.24 g/mol
Exact Mass158.13
IUPAC Name2-[(2S,3S)-3-pentyloxiran-2-yl]ethanol
SMILESCCCCC[C@@H]1O[C@H]1CCO
InChIInChI=1S/C9H18O2/c1-2-3-4-5-8-9(11-8)6-7-10/h8-10H,2-7H2,1H3/t8-,9-/m0/s1
InChIKeyWPCFNWDALBRTFM-IUCAKERBSA-N
XLogP1.72
TPSA32.76 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.24
LogP ≤ 51.72
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'}

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Related Compounds

3-(3-pentyloxiran-2-yl)propan-1-ol
CID 18506419
4-[(2S,3R)-3-decyloxiran-2-yl]butan-1-ol
CID 170849392
9-(3-heptyloxiran-2-yl)nonan-1-ol
CID 102117929
[(2R,3S)-3-pentyloxiran-2-yl]methanol
CID 11344086
(2S,3R)-2-nonyl-3-octyloxirane
CID 169439821
2-hexyl-3-pentadecyloxirane
CID 21447526
(2S,3S)-2,3-dioctyloxirane
CID 71399050
2-heptyl-3-octyloxirane
CID 57269313
[(2S,3S)-3-heptyloxiran-2-yl]methanol
CID 11019334
2-butyl-3-undecyloxirane
CID 88518775
2-[2-[(3-pentyloxiran-2-yl)methyl]cyclopropyl]ethanol
CID 139967974
2-ethyl-3-henicosyloxirane
CID 20501424

Frequently Asked Questions

What is the IUPAC name of 2-[(2S,3S)-3-pentyloxiran-2-yl]ethanol?
The IUPAC name of 2-[(2S,3S)-3-pentyloxiran-2-yl]ethanol (CID 102157766) is 2-[(2S,3S)-3-pentyloxiran-2-yl]ethanol.
What is the SMILES notation for 2-[(2S,3S)-3-pentyloxiran-2-yl]ethanol?
The canonical SMILES for 2-[(2S,3S)-3-pentyloxiran-2-yl]ethanol is CCCCC[C@@H]1O[C@H]1CCO.
What is the InChIKey of 2-[(2S,3S)-3-pentyloxiran-2-yl]ethanol?
The InChIKey is WPCFNWDALBRTFM-IUCAKERBSA-N. The full InChI is InChI=1S/C9H18O2/c1-2-3-4-5-8-9(11-8)6-7-10/h8-10H,2-7H2,1H3/t8-,9-/m0/s1.
What are the key properties of 2-[(2S,3S)-3-pentyloxiran-2-yl]ethanol?
2-[(2S,3S)-3-pentyloxiran-2-yl]ethanol has a molecular weight of 158.24 g/mol, XLogP of 1.72, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,3S)-3-pentyloxiran-2-yl]ethanol is sourced from PubChem (CID 102157766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).