(2R,3S)-2-[(E)-hept-1-enyl]-3-methyloxirane

C10H18O — CID 134931340

IUPAC(2R,3S)-2-[(E)-hept-1-enyl]-3-methyloxirane
SMILESCCCCC/C=C/[C@H]1O[C@H]1C
InChIInChI=1S/C10H18O/c1-3-4-5-6-7-8-10-9(2)11-10/h7-10H,3-6H2,1-2H3/b8-7+/t9-,10+/m0/s1
InChIKeyXPLLBYVGRPGQID-ACMYFRETSA-N
MW154.25 g/mol
LogP2.91
Rot. Bonds5

About (2R,3S)-2-[(E)-hept-1-enyl]-3-methyloxirane

(2R,3S)-2-[(E)-hept-1-enyl]-3-methyloxirane (PubChem CID 134931340) has the molecular formula C10H18O and a molecular weight of 154.25 g/mol. Its IUPAC name is (2R,3S)-2-[(E)-hept-1-enyl]-3-methyloxirane.

Molecular Properties

Compound Name(2R,3S)-2-[(E)-hept-1-enyl]-3-methyloxirane
PubChem CID134931340
Molecular FormulaC10H18O
Molecular Weight154.25 g/mol
Exact Mass154.14
IUPAC Name(2R,3S)-2-[(E)-hept-1-enyl]-3-methyloxirane
SMILESCCCCC/C=C/[C@H]1O[C@H]1C
InChIInChI=1S/C10H18O/c1-3-4-5-6-7-8-10-9(2)11-10/h7-10H,3-6H2,1-2H3/b8-7+/t9-,10+/m0/s1
InChIKeyXPLLBYVGRPGQID-ACMYFRETSA-N
XLogP2.91
TPSA12.53 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.25
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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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Related Compounds

2-ethenyl-3-[(E)-non-1-en-3,5,7-triynyl]oxirane
CID 73354150
Humulene-6,7-oxide
CID 91750424
Ponticaepoxide
CID 157010040
(E)-1-ethoxy-hept-2-ene
CID 5358349
1-Isopropoxy-2,7-octadiene
CID 11286698
(E)-1-methoxyoct-2-ene
CID 11332527
trans-4S,5S-Epoxy-6Z,9Z-nonadecadiene
CID 11022252
3-(Propan-2-yloxy)cyclohexene
CID 230450
6-propyl-3,6-dihydro-2H-pyran
CID 12507030
(2E,5E)-3,5-dimethyl-4-prop-2-enoxyhepta-2,5-diene
CID 10954135
2-(1-Propenyl)oxirane
CID 12210527
6-butyl-3,6-dihydro-2H-pyran
CID 12536732

Frequently Asked Questions

What is the IUPAC name of (2R,3S)-2-[(E)-hept-1-enyl]-3-methyloxirane?
The IUPAC name of (2R,3S)-2-[(E)-hept-1-enyl]-3-methyloxirane (CID 134931340) is (2R,3S)-2-[(E)-hept-1-enyl]-3-methyloxirane.
What is the SMILES notation for (2R,3S)-2-[(E)-hept-1-enyl]-3-methyloxirane?
The canonical SMILES for (2R,3S)-2-[(E)-hept-1-enyl]-3-methyloxirane is CCCCC/C=C/[C@H]1O[C@H]1C.
What is the InChIKey of (2R,3S)-2-[(E)-hept-1-enyl]-3-methyloxirane?
The InChIKey is XPLLBYVGRPGQID-ACMYFRETSA-N. The full InChI is InChI=1S/C10H18O/c1-3-4-5-6-7-8-10-9(2)11-10/h7-10H,3-6H2,1-2H3/b8-7+/t9-,10+/m0/s1.
What are the key properties of (2R,3S)-2-[(E)-hept-1-enyl]-3-methyloxirane?
(2R,3S)-2-[(E)-hept-1-enyl]-3-methyloxirane has a molecular weight of 154.25 g/mol, XLogP of 2.91, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-2-[(E)-hept-1-enyl]-3-methyloxirane is sourced from PubChem (CID 134931340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).