(2S,3S)-2-[(E)-prop-1-enyl]-3-prop-1-en-2-yloxirane

C8H12O — CID 134993059

IUPAC(2S,3S)-2-[(E)-prop-1-enyl]-3-prop-1-en-2-yloxirane
SMILESC=C(C)[C@@H]1O[C@H]1/C=C/C
InChIInChI=1S/C8H12O/c1-4-5-7-8(9-7)6(2)3/h4-5,7-8H,2H2,1,3H3/b5-4+/t7-,8-/m0/s1
InChIKeyIDINOAIPMNHMOZ-VEVSIANRSA-N
MW124.18 g/mol
LogP1.91
Rot. Bonds2

About (2S,3S)-2-[(E)-prop-1-enyl]-3-prop-1-en-2-yloxirane

(2S,3S)-2-[(E)-prop-1-enyl]-3-prop-1-en-2-yloxirane (PubChem CID 134993059) has the molecular formula C8H12O and a molecular weight of 124.18 g/mol. Its IUPAC name is (2S,3S)-2-[(E)-prop-1-enyl]-3-prop-1-en-2-yloxirane.

Molecular Properties

Compound Name(2S,3S)-2-[(E)-prop-1-enyl]-3-prop-1-en-2-yloxirane
PubChem CID134993059
Molecular FormulaC8H12O
Molecular Weight124.18 g/mol
Exact Mass124.09
IUPAC Name(2S,3S)-2-[(E)-prop-1-enyl]-3-prop-1-en-2-yloxirane
SMILESC=C(C)[C@@H]1O[C@H]1/C=C/C
InChIInChI=1S/C8H12O/c1-4-5-7-8(9-7)6(2)3/h4-5,7-8H,2H2,1,3H3/b5-4+/t7-,8-/m0/s1
InChIKeyIDINOAIPMNHMOZ-VEVSIANRSA-N
XLogP1.91
TPSA12.53 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500124.18
LogP ≤ 51.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

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(2S)-4-methyl-2-(2-methylprop-1-enyl)-3,6-dihydro-2H-pyran
CID 11062576
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Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-[(E)-prop-1-enyl]-3-prop-1-en-2-yloxirane?
The IUPAC name of (2S,3S)-2-[(E)-prop-1-enyl]-3-prop-1-en-2-yloxirane (CID 134993059) is (2S,3S)-2-[(E)-prop-1-enyl]-3-prop-1-en-2-yloxirane.
What is the SMILES notation for (2S,3S)-2-[(E)-prop-1-enyl]-3-prop-1-en-2-yloxirane?
The canonical SMILES for (2S,3S)-2-[(E)-prop-1-enyl]-3-prop-1-en-2-yloxirane is C=C(C)[C@@H]1O[C@H]1/C=C/C.
What is the InChIKey of (2S,3S)-2-[(E)-prop-1-enyl]-3-prop-1-en-2-yloxirane?
The InChIKey is IDINOAIPMNHMOZ-VEVSIANRSA-N. The full InChI is InChI=1S/C8H12O/c1-4-5-7-8(9-7)6(2)3/h4-5,7-8H,2H2,1,3H3/b5-4+/t7-,8-/m0/s1.
What are the key properties of (2S,3S)-2-[(E)-prop-1-enyl]-3-prop-1-en-2-yloxirane?
(2S,3S)-2-[(E)-prop-1-enyl]-3-prop-1-en-2-yloxirane has a molecular weight of 124.18 g/mol, XLogP of 1.91, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2-[(E)-prop-1-enyl]-3-prop-1-en-2-yloxirane is sourced from PubChem (CID 134993059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).