methyl (E)-11-methoxy-11-(3-pentyloxiran-2-yl)undec-9-enoate

C20H36O4 — CID 5366268

IUPACmethyl (E)-11-methoxy-11-(3-pentyloxiran-2-yl)undec-9-enoate
SMILESCCCCCC1OC1C(/C=C/CCCCCCCC(=O)OC)OC
InChIInChI=1S/C20H36O4/c1-4-5-11-15-18-20(24-18)17(22-2)14-12-9-7-6-8-10-13-16-19(21)23-3/h12,14,17-18,20H,4-11,13,15-16H2,1-3H3/b14-12+
InChIKeyBOCZHGZTZHPCHP-WYMLVPIESA-N
MW340.50 g/mol
LogP4.81
Rot. Bonds15

About methyl (E)-11-methoxy-11-(3-pentyloxiran-2-yl)undec-9-enoate

methyl (E)-11-methoxy-11-(3-pentyloxiran-2-yl)undec-9-enoate (PubChem CID 5366268) has the molecular formula C20H36O4 and a molecular weight of 340.50 g/mol. Its IUPAC name is methyl (E)-11-methoxy-11-(3-pentyloxiran-2-yl)undec-9-enoate.

Molecular Properties

Compound Namemethyl (E)-11-methoxy-11-(3-pentyloxiran-2-yl)undec-9-enoate
PubChem CID5366268
Molecular FormulaC20H36O4
Molecular Weight340.50 g/mol
Exact Mass340.26
IUPAC Namemethyl (E)-11-methoxy-11-(3-pentyloxiran-2-yl)undec-9-enoate
SMILESCCCCCC1OC1C(/C=C/CCCCCCCC(=O)OC)OC
InChIInChI=1S/C20H36O4/c1-4-5-11-15-18-20(24-18)17(22-2)14-12-9-7-6-8-10-13-16-19(21)23-3/h12,14,17-18,20H,4-11,13,15-16H2,1-3H3/b14-12+
InChIKeyBOCZHGZTZHPCHP-WYMLVPIESA-N
XLogP4.81
TPSA48.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.50
LogP ≤ 54.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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 (E)-11-methoxy-11-(3-pentyloxiran-2-yl)undec-9-enoate?
The IUPAC name of methyl (E)-11-methoxy-11-(3-pentyloxiran-2-yl)undec-9-enoate (CID 5366268) is methyl (E)-11-methoxy-11-(3-pentyloxiran-2-yl)undec-9-enoate.
What is the SMILES notation for methyl (E)-11-methoxy-11-(3-pentyloxiran-2-yl)undec-9-enoate?
The canonical SMILES for methyl (E)-11-methoxy-11-(3-pentyloxiran-2-yl)undec-9-enoate is CCCCCC1OC1C(/C=C/CCCCCCCC(=O)OC)OC.
What is the InChIKey of methyl (E)-11-methoxy-11-(3-pentyloxiran-2-yl)undec-9-enoate?
The InChIKey is BOCZHGZTZHPCHP-WYMLVPIESA-N. The full InChI is InChI=1S/C20H36O4/c1-4-5-11-15-18-20(24-18)17(22-2)14-12-9-7-6-8-10-13-16-19(21)23-3/h12,14,17-18,20H,4-11,13,15-16H2,1-3H3/b14-12+.
What are the key properties of methyl (E)-11-methoxy-11-(3-pentyloxiran-2-yl)undec-9-enoate?
methyl (E)-11-methoxy-11-(3-pentyloxiran-2-yl)undec-9-enoate has a molecular weight of 340.50 g/mol, XLogP of 4.81, 15 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-11-methoxy-11-(3-pentyloxiran-2-yl)undec-9-enoate is sourced from PubChem (CID 5366268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).