[(2S,3S)-3-methyl-3-pent-3-ynyloxiran-2-yl]methanol

C9H14O2 — CID 15178645

IUPAC[(2S,3S)-3-methyl-3-pent-3-ynyloxiran-2-yl]methanol
SMILESCC#CCC[C@]1(C)O[C@H]1CO
InChIInChI=1S/C9H14O2/c1-3-4-5-6-9(2)8(7-10)11-9/h8,10H,5-7H2,1-2H3/t8-,9-/m0/s1
InChIKeySZRFCCCKSPLMEI-IUCAKERBSA-N
MW154.21 g/mol
LogP0.94
Rot. Bonds3

About [(2S,3S)-3-methyl-3-pent-3-ynyloxiran-2-yl]methanol

[(2S,3S)-3-methyl-3-pent-3-ynyloxiran-2-yl]methanol (PubChem CID 15178645) has the molecular formula C9H14O2 and a molecular weight of 154.21 g/mol. Its IUPAC name is [(2S,3S)-3-methyl-3-pent-3-ynyloxiran-2-yl]methanol.

Molecular Properties

Compound Name[(2S,3S)-3-methyl-3-pent-3-ynyloxiran-2-yl]methanol
PubChem CID15178645
Molecular FormulaC9H14O2
Molecular Weight154.21 g/mol
Exact Mass154.10
IUPAC Name[(2S,3S)-3-methyl-3-pent-3-ynyloxiran-2-yl]methanol
SMILESCC#CCC[C@]1(C)O[C@H]1CO
InChIInChI=1S/C9H14O2/c1-3-4-5-6-9(2)8(7-10)11-9/h8,10H,5-7H2,1-2H3/t8-,9-/m0/s1
InChIKeySZRFCCCKSPLMEI-IUCAKERBSA-N
XLogP0.94
TPSA32.76 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.21
LogP ≤ 50.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2S,3S)-3-methyl-3-pent-3-ynyloxiran-2-yl]methanol?
The IUPAC name of [(2S,3S)-3-methyl-3-pent-3-ynyloxiran-2-yl]methanol (CID 15178645) is [(2S,3S)-3-methyl-3-pent-3-ynyloxiran-2-yl]methanol.
What is the SMILES notation for [(2S,3S)-3-methyl-3-pent-3-ynyloxiran-2-yl]methanol?
The canonical SMILES for [(2S,3S)-3-methyl-3-pent-3-ynyloxiran-2-yl]methanol is CC#CCC[C@]1(C)O[C@H]1CO.
What is the InChIKey of [(2S,3S)-3-methyl-3-pent-3-ynyloxiran-2-yl]methanol?
The InChIKey is SZRFCCCKSPLMEI-IUCAKERBSA-N. The full InChI is InChI=1S/C9H14O2/c1-3-4-5-6-9(2)8(7-10)11-9/h8,10H,5-7H2,1-2H3/t8-,9-/m0/s1.
What are the key properties of [(2S,3S)-3-methyl-3-pent-3-ynyloxiran-2-yl]methanol?
[(2S,3S)-3-methyl-3-pent-3-ynyloxiran-2-yl]methanol has a molecular weight of 154.21 g/mol, XLogP of 0.94, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S)-3-methyl-3-pent-3-ynyloxiran-2-yl]methanol is sourced from PubChem (CID 15178645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).