(2R,3S)-2-dec-9-enyl-3-(5-methylhexyl)oxirane

C19H36O — CID 90787363

IUPAC(2R,3S)-2-dec-9-enyl-3-(5-methylhexyl)oxirane
SMILESC=CCCCCCCCC[C@H]1O[C@H]1CCCCC(C)C
InChIInChI=1S/C19H36O/c1-4-5-6-7-8-9-10-11-15-18-19(20-18)16-13-12-14-17(2)3/h4,17-19H,1,5-16H2,2-3H3/t18-,19+/m1/s1
InChIKeyVEHBXHNRALNERE-MOPGFXCFSA-N
MW280.50 g/mol
LogP6.28
Rot. Bonds14

About (2R,3S)-2-dec-9-enyl-3-(5-methylhexyl)oxirane

(2R,3S)-2-dec-9-enyl-3-(5-methylhexyl)oxirane (PubChem CID 90787363) has the molecular formula C19H36O and a molecular weight of 280.50 g/mol. Its IUPAC name is (2R,3S)-2-dec-9-enyl-3-(5-methylhexyl)oxirane.

Molecular Properties

Compound Name(2R,3S)-2-dec-9-enyl-3-(5-methylhexyl)oxirane
PubChem CID90787363
Molecular FormulaC19H36O
Molecular Weight280.50 g/mol
Exact Mass280.28
IUPAC Name(2R,3S)-2-dec-9-enyl-3-(5-methylhexyl)oxirane
SMILESC=CCCCCCCCC[C@H]1O[C@H]1CCCCC(C)C
InChIInChI=1S/C19H36O/c1-4-5-6-7-8-9-10-11-15-18-19(20-18)16-13-12-14-17(2)3/h4,17-19H,1,5-16H2,2-3H3/t18-,19+/m1/s1
InChIKeyVEHBXHNRALNERE-MOPGFXCFSA-N
XLogP6.28
TPSA12.53 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds14
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500280.50
LogP ≤ 56.28
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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Frequently Asked Questions

What is the IUPAC name of (2R,3S)-2-dec-9-enyl-3-(5-methylhexyl)oxirane?
The IUPAC name of (2R,3S)-2-dec-9-enyl-3-(5-methylhexyl)oxirane (CID 90787363) is (2R,3S)-2-dec-9-enyl-3-(5-methylhexyl)oxirane.
What is the SMILES notation for (2R,3S)-2-dec-9-enyl-3-(5-methylhexyl)oxirane?
The canonical SMILES for (2R,3S)-2-dec-9-enyl-3-(5-methylhexyl)oxirane is C=CCCCCCCCC[C@H]1O[C@H]1CCCCC(C)C.
What is the InChIKey of (2R,3S)-2-dec-9-enyl-3-(5-methylhexyl)oxirane?
The InChIKey is VEHBXHNRALNERE-MOPGFXCFSA-N. The full InChI is InChI=1S/C19H36O/c1-4-5-6-7-8-9-10-11-15-18-19(20-18)16-13-12-14-17(2)3/h4,17-19H,1,5-16H2,2-3H3/t18-,19+/m1/s1.
What are the key properties of (2R,3S)-2-dec-9-enyl-3-(5-methylhexyl)oxirane?
(2R,3S)-2-dec-9-enyl-3-(5-methylhexyl)oxirane has a molecular weight of 280.50 g/mol, XLogP of 6.28, 14 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-2-dec-9-enyl-3-(5-methylhexyl)oxirane is sourced from PubChem (CID 90787363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).