(E)-3-[(2S,3S)-3-pentyloxiran-2-yl]prop-2-enal

C10H16O2 — CID 15825667

IUPAC(E)-3-[(2S,3S)-3-pentyloxiran-2-yl]prop-2-enal
SMILESCCCCC[C@@H]1O[C@H]1/C=C/C=O
InChIInChI=1S/C10H16O2/c1-2-3-4-6-9-10(12-9)7-5-8-11/h5,7-10H,2-4,6H2,1H3/b7-5+/t9-,10-/m0/s1
InChIKeyHIOMEXREAUSUBP-MLXLLJIISA-N
MW168.24 g/mol
LogP2.09
Rot. Bonds6

About (E)-3-[(2S,3S)-3-pentyloxiran-2-yl]prop-2-enal

(E)-3-[(2S,3S)-3-pentyloxiran-2-yl]prop-2-enal (PubChem CID 15825667) has the molecular formula C10H16O2 and a molecular weight of 168.24 g/mol. Its IUPAC name is (E)-3-[(2S,3S)-3-pentyloxiran-2-yl]prop-2-enal.

Molecular Properties

Compound Name(E)-3-[(2S,3S)-3-pentyloxiran-2-yl]prop-2-enal
PubChem CID15825667
Molecular FormulaC10H16O2
Molecular Weight168.24 g/mol
Exact Mass168.12
IUPAC Name(E)-3-[(2S,3S)-3-pentyloxiran-2-yl]prop-2-enal
SMILESCCCCC[C@@H]1O[C@H]1/C=C/C=O
InChIInChI=1S/C10H16O2/c1-2-3-4-6-9-10(12-9)7-5-8-11/h5,7-10H,2-4,6H2,1H3/b7-5+/t9-,10-/m0/s1
InChIKeyHIOMEXREAUSUBP-MLXLLJIISA-N
XLogP2.09
TPSA29.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.24
LogP ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', '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-pentyloxiran-2-yl]prop-2-enal?
The IUPAC name of (E)-3-[(2S,3S)-3-pentyloxiran-2-yl]prop-2-enal (CID 15825667) is (E)-3-[(2S,3S)-3-pentyloxiran-2-yl]prop-2-enal.
What is the SMILES notation for (E)-3-[(2S,3S)-3-pentyloxiran-2-yl]prop-2-enal?
The canonical SMILES for (E)-3-[(2S,3S)-3-pentyloxiran-2-yl]prop-2-enal is CCCCC[C@@H]1O[C@H]1/C=C/C=O.
What is the InChIKey of (E)-3-[(2S,3S)-3-pentyloxiran-2-yl]prop-2-enal?
The InChIKey is HIOMEXREAUSUBP-MLXLLJIISA-N. The full InChI is InChI=1S/C10H16O2/c1-2-3-4-6-9-10(12-9)7-5-8-11/h5,7-10H,2-4,6H2,1H3/b7-5+/t9-,10-/m0/s1.
What are the key properties of (E)-3-[(2S,3S)-3-pentyloxiran-2-yl]prop-2-enal?
(E)-3-[(2S,3S)-3-pentyloxiran-2-yl]prop-2-enal has a molecular weight of 168.24 g/mol, XLogP of 2.09, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[(2S,3S)-3-pentyloxiran-2-yl]prop-2-enal is sourced from PubChem (CID 15825667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).