(E)-3-[(2S,3S)-3-[(E)-but-2-enyl]oxiran-2-yl]prop-2-en-1-ol

C9H14O2 — CID 131248780

IUPAC(E)-3-[(2S,3S)-3-[(E)-but-2-enyl]oxiran-2-yl]prop-2-en-1-ol
SMILESC/C=C/C[C@@H]1O[C@H]1/C=C/CO
InChIInChI=1S/C9H14O2/c1-2-3-5-8-9(11-8)6-4-7-10/h2-4,6,8-10H,5,7H2,1H3/b3-2+,6-4+/t8-,9-/m0/s1
InChIKeyGGIVOFSUSVPXSQ-DJUHTLMDSA-N
MW154.21 g/mol
LogP1.27
Rot. Bonds4

About (E)-3-[(2S,3S)-3-[(E)-but-2-enyl]oxiran-2-yl]prop-2-en-1-ol

(E)-3-[(2S,3S)-3-[(E)-but-2-enyl]oxiran-2-yl]prop-2-en-1-ol (PubChem CID 131248780) has the molecular formula C9H14O2 and a molecular weight of 154.21 g/mol. Its IUPAC name is (E)-3-[(2S,3S)-3-[(E)-but-2-enyl]oxiran-2-yl]prop-2-en-1-ol.

Molecular Properties

Compound Name(E)-3-[(2S,3S)-3-[(E)-but-2-enyl]oxiran-2-yl]prop-2-en-1-ol
PubChem CID131248780
Molecular FormulaC9H14O2
Molecular Weight154.21 g/mol
Exact Mass154.10
IUPAC Name(E)-3-[(2S,3S)-3-[(E)-but-2-enyl]oxiran-2-yl]prop-2-en-1-ol
SMILESC/C=C/C[C@@H]1O[C@H]1/C=C/CO
InChIInChI=1S/C9H14O2/c1-2-3-5-8-9(11-8)6-4-7-10/h2-4,6,8-10H,5,7H2,1H3/b3-2+,6-4+/t8-,9-/m0/s1
InChIKeyGGIVOFSUSVPXSQ-DJUHTLMDSA-N
XLogP1.27
TPSA32.76 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.21
LogP ≤ 51.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'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 (E)-3-[(2S,3S)-3-[(E)-but-2-enyl]oxiran-2-yl]prop-2-en-1-ol?
The IUPAC name of (E)-3-[(2S,3S)-3-[(E)-but-2-enyl]oxiran-2-yl]prop-2-en-1-ol (CID 131248780) is (E)-3-[(2S,3S)-3-[(E)-but-2-enyl]oxiran-2-yl]prop-2-en-1-ol.
What is the SMILES notation for (E)-3-[(2S,3S)-3-[(E)-but-2-enyl]oxiran-2-yl]prop-2-en-1-ol?
The canonical SMILES for (E)-3-[(2S,3S)-3-[(E)-but-2-enyl]oxiran-2-yl]prop-2-en-1-ol is C/C=C/C[C@@H]1O[C@H]1/C=C/CO.
What is the InChIKey of (E)-3-[(2S,3S)-3-[(E)-but-2-enyl]oxiran-2-yl]prop-2-en-1-ol?
The InChIKey is GGIVOFSUSVPXSQ-DJUHTLMDSA-N. The full InChI is InChI=1S/C9H14O2/c1-2-3-5-8-9(11-8)6-4-7-10/h2-4,6,8-10H,5,7H2,1H3/b3-2+,6-4+/t8-,9-/m0/s1.
What are the key properties of (E)-3-[(2S,3S)-3-[(E)-but-2-enyl]oxiran-2-yl]prop-2-en-1-ol?
(E)-3-[(2S,3S)-3-[(E)-but-2-enyl]oxiran-2-yl]prop-2-en-1-ol has a molecular weight of 154.21 g/mol, XLogP of 1.27, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[(2S,3S)-3-[(E)-but-2-enyl]oxiran-2-yl]prop-2-en-1-ol is sourced from PubChem (CID 131248780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).