methyl (2R,3S)-3-nonyloxirane-2-carboxylate

C13H24O3 — CID 10889670

IUPACmethyl (2R,3S)-3-nonyloxirane-2-carboxylate
SMILESCCCCCCCCC[C@@H]1O[C@H]1C(=O)OC
InChIInChI=1S/C13H24O3/c1-3-4-5-6-7-8-9-10-11-12(16-11)13(14)15-2/h11-12H,3-10H2,1-2H3/t11-,12+/m0/s1
InChIKeyMPTQVTVEEUZMMR-NWDGAFQWSA-N
MW228.33 g/mol
LogP3.07
Rot. Bonds9

About methyl (2R,3S)-3-nonyloxirane-2-carboxylate

methyl (2R,3S)-3-nonyloxirane-2-carboxylate (PubChem CID 10889670) has the molecular formula C13H24O3 and a molecular weight of 228.33 g/mol. Its IUPAC name is methyl (2R,3S)-3-nonyloxirane-2-carboxylate.

Molecular Properties

Compound Namemethyl (2R,3S)-3-nonyloxirane-2-carboxylate
PubChem CID10889670
Molecular FormulaC13H24O3
Molecular Weight228.33 g/mol
Exact Mass228.17
IUPAC Namemethyl (2R,3S)-3-nonyloxirane-2-carboxylate
SMILESCCCCCCCCC[C@@H]1O[C@H]1C(=O)OC
InChIInChI=1S/C13H24O3/c1-3-4-5-6-7-8-9-10-11-12(16-11)13(14)15-2/h11-12H,3-10H2,1-2H3/t11-,12+/m0/s1
InChIKeyMPTQVTVEEUZMMR-NWDGAFQWSA-N
XLogP3.07
TPSA38.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.33
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 methyl (2R,3S)-3-nonyloxirane-2-carboxylate?
The IUPAC name of methyl (2R,3S)-3-nonyloxirane-2-carboxylate (CID 10889670) is methyl (2R,3S)-3-nonyloxirane-2-carboxylate.
What is the SMILES notation for methyl (2R,3S)-3-nonyloxirane-2-carboxylate?
The canonical SMILES for methyl (2R,3S)-3-nonyloxirane-2-carboxylate is CCCCCCCCC[C@@H]1O[C@H]1C(=O)OC.
What is the InChIKey of methyl (2R,3S)-3-nonyloxirane-2-carboxylate?
The InChIKey is MPTQVTVEEUZMMR-NWDGAFQWSA-N. The full InChI is InChI=1S/C13H24O3/c1-3-4-5-6-7-8-9-10-11-12(16-11)13(14)15-2/h11-12H,3-10H2,1-2H3/t11-,12+/m0/s1.
What are the key properties of methyl (2R,3S)-3-nonyloxirane-2-carboxylate?
methyl (2R,3S)-3-nonyloxirane-2-carboxylate has a molecular weight of 228.33 g/mol, XLogP of 3.07, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,3S)-3-nonyloxirane-2-carboxylate is sourced from PubChem (CID 10889670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).