(2S)-2-[(2S)-butan-2-yl]-3-[[(E,7S)-6-fluoro-7-methylnon-4-en-5-yl]oxymethyl]oxirane

C17H31FO2 — CID 163440268

IUPAC(2S)-2-[(2S)-butan-2-yl]-3-[[(E,7S)-6-fluoro-7-methylnon-4-en-5-yl]oxymethyl]oxirane
SMILESCCC/C=C(/OCC1O[C@H]1[C@@H](C)CC)C(F)[C@@H](C)CC
InChIInChI=1S/C17H31FO2/c1-6-9-10-14(16(18)12(4)7-2)19-11-15-17(20-15)13(5)8-3/h10,12-13,15-17H,6-9,11H2,1-5H3/b14-10+/t12-,13-,15?,16?,17-/m0/s1
InChIKeyAXYCXMJWEGQLAX-DLERSNHHSA-N
MW286.43 g/mol
LogP4.88
Rot. Bonds10

About (2S)-2-[(2S)-butan-2-yl]-3-[[(E,7S)-6-fluoro-7-methylnon-4-en-5-yl]oxymethyl]oxirane

(2S)-2-[(2S)-butan-2-yl]-3-[[(E,7S)-6-fluoro-7-methylnon-4-en-5-yl]oxymethyl]oxirane (PubChem CID 163440268) has the molecular formula C17H31FO2 and a molecular weight of 286.43 g/mol. Its IUPAC name is (2S)-2-[(2S)-butan-2-yl]-3-[[(E,7S)-6-fluoro-7-methylnon-4-en-5-yl]oxymethyl]oxirane.

Molecular Properties

Compound Name(2S)-2-[(2S)-butan-2-yl]-3-[[(E,7S)-6-fluoro-7-methylnon-4-en-5-yl]oxymethyl]oxirane
PubChem CID163440268
Molecular FormulaC17H31FO2
Molecular Weight286.43 g/mol
Exact Mass286.23
IUPAC Name(2S)-2-[(2S)-butan-2-yl]-3-[[(E,7S)-6-fluoro-7-methylnon-4-en-5-yl]oxymethyl]oxirane
SMILESCCC/C=C(/OCC1O[C@H]1[C@@H](C)CC)C(F)[C@@H](C)CC
InChIInChI=1S/C17H31FO2/c1-6-9-10-14(16(18)12(4)7-2)19-11-15-17(20-15)13(5)8-3/h10,12-13,15-17H,6-9,11H2,1-5H3/b14-10+/t12-,13-,15?,16?,17-/m0/s1
InChIKeyAXYCXMJWEGQLAX-DLERSNHHSA-N
XLogP4.88
TPSA21.76 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.43
LogP ≤ 54.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', '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)-2-[(2S)-butan-2-yl]-3-[[(E,7S)-6-fluoro-7-methylnon-4-en-5-yl]oxymethyl]oxirane?
The IUPAC name of (2S)-2-[(2S)-butan-2-yl]-3-[[(E,7S)-6-fluoro-7-methylnon-4-en-5-yl]oxymethyl]oxirane (CID 163440268) is (2S)-2-[(2S)-butan-2-yl]-3-[[(E,7S)-6-fluoro-7-methylnon-4-en-5-yl]oxymethyl]oxirane.
What is the SMILES notation for (2S)-2-[(2S)-butan-2-yl]-3-[[(E,7S)-6-fluoro-7-methylnon-4-en-5-yl]oxymethyl]oxirane?
The canonical SMILES for (2S)-2-[(2S)-butan-2-yl]-3-[[(E,7S)-6-fluoro-7-methylnon-4-en-5-yl]oxymethyl]oxirane is CCC/C=C(/OCC1O[C@H]1[C@@H](C)CC)C(F)[C@@H](C)CC.
What is the InChIKey of (2S)-2-[(2S)-butan-2-yl]-3-[[(E,7S)-6-fluoro-7-methylnon-4-en-5-yl]oxymethyl]oxirane?
The InChIKey is AXYCXMJWEGQLAX-DLERSNHHSA-N. The full InChI is InChI=1S/C17H31FO2/c1-6-9-10-14(16(18)12(4)7-2)19-11-15-17(20-15)13(5)8-3/h10,12-13,15-17H,6-9,11H2,1-5H3/b14-10+/t12-,13-,15?,16?,17-/m0/s1.
What are the key properties of (2S)-2-[(2S)-butan-2-yl]-3-[[(E,7S)-6-fluoro-7-methylnon-4-en-5-yl]oxymethyl]oxirane?
(2S)-2-[(2S)-butan-2-yl]-3-[[(E,7S)-6-fluoro-7-methylnon-4-en-5-yl]oxymethyl]oxirane has a molecular weight of 286.43 g/mol, XLogP of 4.88, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2S)-butan-2-yl]-3-[[(E,7S)-6-fluoro-7-methylnon-4-en-5-yl]oxymethyl]oxirane is sourced from PubChem (CID 163440268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).