(2R,3S)-2-nonadecyl-3-octyloxirane

C29H58O — CID 11144321

IUPAC(2R,3S)-2-nonadecyl-3-octyloxirane
SMILESCCCCCCCCCCCCCCCCCCC[C@H]1O[C@H]1CCCCCCCC
InChIInChI=1S/C29H58O/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-20-21-23-25-27-29-28(30-29)26-24-22-10-8-6-4-2/h28-29H,3-27H2,1-2H3/t28-,29+/m0/s1
InChIKeyMVKMNJAUWSPNPL-URLMMPGGSA-N
MW422.78 g/mol
LogP10.55
Rot. Bonds25

About (2R,3S)-2-nonadecyl-3-octyloxirane

(2R,3S)-2-nonadecyl-3-octyloxirane (PubChem CID 11144321) has the molecular formula C29H58O and a molecular weight of 422.78 g/mol. Its IUPAC name is (2R,3S)-2-nonadecyl-3-octyloxirane.

Molecular Properties

Compound Name(2R,3S)-2-nonadecyl-3-octyloxirane
PubChem CID11144321
Molecular FormulaC29H58O
Molecular Weight422.78 g/mol
Exact Mass422.45
IUPAC Name(2R,3S)-2-nonadecyl-3-octyloxirane
SMILESCCCCCCCCCCCCCCCCCCC[C@H]1O[C@H]1CCCCCCCC
InChIInChI=1S/C29H58O/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-20-21-23-25-27-29-28(30-29)26-24-22-10-8-6-4-2/h28-29H,3-27H2,1-2H3/t28-,29+/m0/s1
InChIKeyMVKMNJAUWSPNPL-URLMMPGGSA-N
XLogP10.55
TPSA12.53 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds25
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.78
LogP ≤ 510.55
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 (2R,3S)-2-nonadecyl-3-octyloxirane?
The IUPAC name of (2R,3S)-2-nonadecyl-3-octyloxirane (CID 11144321) is (2R,3S)-2-nonadecyl-3-octyloxirane.
What is the SMILES notation for (2R,3S)-2-nonadecyl-3-octyloxirane?
The canonical SMILES for (2R,3S)-2-nonadecyl-3-octyloxirane is CCCCCCCCCCCCCCCCCCC[C@H]1O[C@H]1CCCCCCCC.
What is the InChIKey of (2R,3S)-2-nonadecyl-3-octyloxirane?
The InChIKey is MVKMNJAUWSPNPL-URLMMPGGSA-N. The full InChI is InChI=1S/C29H58O/c1-3-5-7-9-11-12-13-14-15-16-17-18-19-20-21-23-25-27-29-28(30-29)26-24-22-10-8-6-4-2/h28-29H,3-27H2,1-2H3/t28-,29+/m0/s1.
What are the key properties of (2R,3S)-2-nonadecyl-3-octyloxirane?
(2R,3S)-2-nonadecyl-3-octyloxirane has a molecular weight of 422.78 g/mol, XLogP of 10.55, 25 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-2-nonadecyl-3-octyloxirane is sourced from PubChem (CID 11144321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).