[(2S,3S)-3-heptyloxiran-2-yl]methanol

C10H20O2 — CID 11019334

IUPAC[(2S,3S)-3-heptyloxiran-2-yl]methanol
SMILESCCCCCCC[C@@H]1O[C@H]1CO
InChIInChI=1S/C10H20O2/c1-2-3-4-5-6-7-9-10(8-11)12-9/h9-11H,2-8H2,1H3/t9-,10-/m0/s1
InChIKeyMZPZDPXPQAQGJD-UWVGGRQHSA-N
MW172.27 g/mol
LogP2.11
Rot. Bonds7

About [(2S,3S)-3-heptyloxiran-2-yl]methanol

[(2S,3S)-3-heptyloxiran-2-yl]methanol (PubChem CID 11019334) has the molecular formula C10H20O2 and a molecular weight of 172.27 g/mol. Its IUPAC name is [(2S,3S)-3-heptyloxiran-2-yl]methanol.

Molecular Properties

Compound Name[(2S,3S)-3-heptyloxiran-2-yl]methanol
PubChem CID11019334
Molecular FormulaC10H20O2
Molecular Weight172.27 g/mol
Exact Mass172.15
IUPAC Name[(2S,3S)-3-heptyloxiran-2-yl]methanol
SMILESCCCCCCC[C@@H]1O[C@H]1CO
InChIInChI=1S/C10H20O2/c1-2-3-4-5-6-7-9-10(8-11)12-9/h9-11H,2-8H2,1H3/t9-,10-/m0/s1
InChIKeyMZPZDPXPQAQGJD-UWVGGRQHSA-N
XLogP2.11
TPSA32.76 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.27
LogP ≤ 52.11
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

[(2R,3S)-3-pentyloxiran-2-yl]methanol
CID 11344086
(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
2-butyl-3-undecyloxirane
CID 88518775
3-(3-pentyloxiran-2-yl)propan-1-ol
CID 18506419
2-[(2S,3S)-3-pentyloxiran-2-yl]ethanol
CID 102157766
2-heptadecyl-6-(hydroxymethyl)oxane-3,4,5-triol
CID 73150554
(2R,3S,4R,5R,6R)-2-(hydroxymethyl)-6-octyloxane-3,4,5-triol
CID 91217926

Frequently Asked Questions

What is the IUPAC name of [(2S,3S)-3-heptyloxiran-2-yl]methanol?
The IUPAC name of [(2S,3S)-3-heptyloxiran-2-yl]methanol (CID 11019334) is [(2S,3S)-3-heptyloxiran-2-yl]methanol.
What is the SMILES notation for [(2S,3S)-3-heptyloxiran-2-yl]methanol?
The canonical SMILES for [(2S,3S)-3-heptyloxiran-2-yl]methanol is CCCCCCC[C@@H]1O[C@H]1CO.
What is the InChIKey of [(2S,3S)-3-heptyloxiran-2-yl]methanol?
The InChIKey is MZPZDPXPQAQGJD-UWVGGRQHSA-N. The full InChI is InChI=1S/C10H20O2/c1-2-3-4-5-6-7-9-10(8-11)12-9/h9-11H,2-8H2,1H3/t9-,10-/m0/s1.
What are the key properties of [(2S,3S)-3-heptyloxiran-2-yl]methanol?
[(2S,3S)-3-heptyloxiran-2-yl]methanol has a molecular weight of 172.27 g/mol, XLogP of 2.11, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S)-3-heptyloxiran-2-yl]methanol is sourced from PubChem (CID 11019334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).