[(2S,3S)-3-[(E)-hept-1-enyl]oxiran-2-yl]methanol

C10H18O2 — CID 134981409

IUPAC[(2S,3S)-3-[(E)-hept-1-enyl]oxiran-2-yl]methanol
SMILESCCCCC/C=C/[C@@H]1O[C@H]1CO
InChIInChI=1S/C10H18O2/c1-2-3-4-5-6-7-9-10(8-11)12-9/h6-7,9-11H,2-5,8H2,1H3/b7-6+/t9-,10-/m0/s1
InChIKeyMHYSPSXFIMPILV-CAFLDADYSA-N
MW170.25 g/mol
LogP1.88
Rot. Bonds6

About [(2S,3S)-3-[(E)-hept-1-enyl]oxiran-2-yl]methanol

[(2S,3S)-3-[(E)-hept-1-enyl]oxiran-2-yl]methanol (PubChem CID 134981409) has the molecular formula C10H18O2 and a molecular weight of 170.25 g/mol. Its IUPAC name is [(2S,3S)-3-[(E)-hept-1-enyl]oxiran-2-yl]methanol.

Molecular Properties

Compound Name[(2S,3S)-3-[(E)-hept-1-enyl]oxiran-2-yl]methanol
PubChem CID134981409
Molecular FormulaC10H18O2
Molecular Weight170.25 g/mol
Exact Mass170.13
IUPAC Name[(2S,3S)-3-[(E)-hept-1-enyl]oxiran-2-yl]methanol
SMILESCCCCC/C=C/[C@@H]1O[C@H]1CO
InChIInChI=1S/C10H18O2/c1-2-3-4-5-6-7-9-10(8-11)12-9/h6-7,9-11H,2-5,8H2,1H3/b7-6+/t9-,10-/m0/s1
InChIKeyMHYSPSXFIMPILV-CAFLDADYSA-N
XLogP1.88
TPSA32.76 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.25
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2S,3S)-3-[(E)-hept-1-enyl]oxiran-2-yl]methanol?
The IUPAC name of [(2S,3S)-3-[(E)-hept-1-enyl]oxiran-2-yl]methanol (CID 134981409) is [(2S,3S)-3-[(E)-hept-1-enyl]oxiran-2-yl]methanol.
What is the SMILES notation for [(2S,3S)-3-[(E)-hept-1-enyl]oxiran-2-yl]methanol?
The canonical SMILES for [(2S,3S)-3-[(E)-hept-1-enyl]oxiran-2-yl]methanol is CCCCC/C=C/[C@@H]1O[C@H]1CO.
What is the InChIKey of [(2S,3S)-3-[(E)-hept-1-enyl]oxiran-2-yl]methanol?
The InChIKey is MHYSPSXFIMPILV-CAFLDADYSA-N. The full InChI is InChI=1S/C10H18O2/c1-2-3-4-5-6-7-9-10(8-11)12-9/h6-7,9-11H,2-5,8H2,1H3/b7-6+/t9-,10-/m0/s1.
What are the key properties of [(2S,3S)-3-[(E)-hept-1-enyl]oxiran-2-yl]methanol?
[(2S,3S)-3-[(E)-hept-1-enyl]oxiran-2-yl]methanol has a molecular weight of 170.25 g/mol, XLogP of 1.88, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S)-3-[(E)-hept-1-enyl]oxiran-2-yl]methanol is sourced from PubChem (CID 134981409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).