propan-2-yl (E)-3-[(2S,3S)-3-(6-methoxy-2,6-dimethylheptyl)oxiran-2-yl]but-2-enoate

C19H34O4 — CID 131668418

IUPACpropan-2-yl (E)-3-[(2S,3S)-3-(6-methoxy-2,6-dimethylheptyl)oxiran-2-yl]but-2-enoate
SMILESCOC(C)(C)CCCC(C)C[C@@H]1O[C@H]1/C(C)=C/C(=O)OC(C)C
InChIInChI=1S/C19H34O4/c1-13(2)22-17(20)12-15(4)18-16(23-18)11-14(3)9-8-10-19(5,6)21-7/h12-14,16,18H,8-11H2,1-7H3/b15-12+/t14?,16-,18-/m0/s1
InChIKeyMJAXFRRFHMMZEL-KZCVOZDMSA-N
MW326.48 g/mol
LogP4.27
Rot. Bonds10

About propan-2-yl (E)-3-[(2S,3S)-3-(6-methoxy-2,6-dimethylheptyl)oxiran-2-yl]but-2-enoate

propan-2-yl (E)-3-[(2S,3S)-3-(6-methoxy-2,6-dimethylheptyl)oxiran-2-yl]but-2-enoate (PubChem CID 131668418) has the molecular formula C19H34O4 and a molecular weight of 326.48 g/mol. Its IUPAC name is propan-2-yl (E)-3-[(2S,3S)-3-(6-methoxy-2,6-dimethylheptyl)oxiran-2-yl]but-2-enoate.

Molecular Properties

Compound Namepropan-2-yl (E)-3-[(2S,3S)-3-(6-methoxy-2,6-dimethylheptyl)oxiran-2-yl]but-2-enoate
PubChem CID131668418
Molecular FormulaC19H34O4
Molecular Weight326.48 g/mol
Exact Mass326.25
IUPAC Namepropan-2-yl (E)-3-[(2S,3S)-3-(6-methoxy-2,6-dimethylheptyl)oxiran-2-yl]but-2-enoate
SMILESCOC(C)(C)CCCC(C)C[C@@H]1O[C@H]1/C(C)=C/C(=O)OC(C)C
InChIInChI=1S/C19H34O4/c1-13(2)22-17(20)12-15(4)18-16(23-18)11-14(3)9-8-10-19(5,6)21-7/h12-14,16,18H,8-11H2,1-7H3/b15-12+/t14?,16-,18-/m0/s1
InChIKeyMJAXFRRFHMMZEL-KZCVOZDMSA-N
XLogP4.27
TPSA48.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.48
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl (E)-3-[(2S,3S)-3-(6-methoxy-2,6-dimethylheptyl)oxiran-2-yl]but-2-enoate?
The IUPAC name of propan-2-yl (E)-3-[(2S,3S)-3-(6-methoxy-2,6-dimethylheptyl)oxiran-2-yl]but-2-enoate (CID 131668418) is propan-2-yl (E)-3-[(2S,3S)-3-(6-methoxy-2,6-dimethylheptyl)oxiran-2-yl]but-2-enoate.
What is the SMILES notation for propan-2-yl (E)-3-[(2S,3S)-3-(6-methoxy-2,6-dimethylheptyl)oxiran-2-yl]but-2-enoate?
The canonical SMILES for propan-2-yl (E)-3-[(2S,3S)-3-(6-methoxy-2,6-dimethylheptyl)oxiran-2-yl]but-2-enoate is COC(C)(C)CCCC(C)C[C@@H]1O[C@H]1/C(C)=C/C(=O)OC(C)C.
What is the InChIKey of propan-2-yl (E)-3-[(2S,3S)-3-(6-methoxy-2,6-dimethylheptyl)oxiran-2-yl]but-2-enoate?
The InChIKey is MJAXFRRFHMMZEL-KZCVOZDMSA-N. The full InChI is InChI=1S/C19H34O4/c1-13(2)22-17(20)12-15(4)18-16(23-18)11-14(3)9-8-10-19(5,6)21-7/h12-14,16,18H,8-11H2,1-7H3/b15-12+/t14?,16-,18-/m0/s1.
What are the key properties of propan-2-yl (E)-3-[(2S,3S)-3-(6-methoxy-2,6-dimethylheptyl)oxiran-2-yl]but-2-enoate?
propan-2-yl (E)-3-[(2S,3S)-3-(6-methoxy-2,6-dimethylheptyl)oxiran-2-yl]but-2-enoate has a molecular weight of 326.48 g/mol, XLogP of 4.27, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (E)-3-[(2S,3S)-3-(6-methoxy-2,6-dimethylheptyl)oxiran-2-yl]but-2-enoate is sourced from PubChem (CID 131668418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).