(2S,3S)-2-decyl-3-(5-methylhexyl)oxirane

C19H38O — CID 13020144

IUPAC(2S,3S)-2-decyl-3-(5-methylhexyl)oxirane
SMILESCCCCCCCCCC[C@@H]1O[C@H]1CCCCC(C)C
InChIInChI=1S/C19H38O/c1-4-5-6-7-8-9-10-11-15-18-19(20-18)16-13-12-14-17(2)3/h17-19H,4-16H2,1-3H3/t18-,19-/m0/s1
InChIKeyHFOFYNMWYRXIBP-OALUTQOASA-N
MW282.51 g/mol
LogP6.50
Rot. Bonds14

About (2S,3S)-2-decyl-3-(5-methylhexyl)oxirane

(2S,3S)-2-decyl-3-(5-methylhexyl)oxirane (PubChem CID 13020144) has the molecular formula C19H38O and a molecular weight of 282.51 g/mol. Its IUPAC name is (2S,3S)-2-decyl-3-(5-methylhexyl)oxirane.

Molecular Properties

Compound Name(2S,3S)-2-decyl-3-(5-methylhexyl)oxirane
PubChem CID13020144
Molecular FormulaC19H38O
Molecular Weight282.51 g/mol
Exact Mass282.29
IUPAC Name(2S,3S)-2-decyl-3-(5-methylhexyl)oxirane
SMILESCCCCCCCCCC[C@@H]1O[C@H]1CCCCC(C)C
InChIInChI=1S/C19H38O/c1-4-5-6-7-8-9-10-11-15-18-19(20-18)16-13-12-14-17(2)3/h17-19H,4-16H2,1-3H3/t18-,19-/m0/s1
InChIKeyHFOFYNMWYRXIBP-OALUTQOASA-N
XLogP6.50
TPSA12.53 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds14
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500282.51
LogP ≤ 56.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-decyl-3-(5-methylhexyl)oxirane?
The IUPAC name of (2S,3S)-2-decyl-3-(5-methylhexyl)oxirane (CID 13020144) is (2S,3S)-2-decyl-3-(5-methylhexyl)oxirane.
What is the SMILES notation for (2S,3S)-2-decyl-3-(5-methylhexyl)oxirane?
The canonical SMILES for (2S,3S)-2-decyl-3-(5-methylhexyl)oxirane is CCCCCCCCCC[C@@H]1O[C@H]1CCCCC(C)C.
What is the InChIKey of (2S,3S)-2-decyl-3-(5-methylhexyl)oxirane?
The InChIKey is HFOFYNMWYRXIBP-OALUTQOASA-N. The full InChI is InChI=1S/C19H38O/c1-4-5-6-7-8-9-10-11-15-18-19(20-18)16-13-12-14-17(2)3/h17-19H,4-16H2,1-3H3/t18-,19-/m0/s1.
What are the key properties of (2S,3S)-2-decyl-3-(5-methylhexyl)oxirane?
(2S,3S)-2-decyl-3-(5-methylhexyl)oxirane has a molecular weight of 282.51 g/mol, XLogP of 6.50, 14 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2-decyl-3-(5-methylhexyl)oxirane is sourced from PubChem (CID 13020144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).