oxiran-2-ylmethyl (E)-5-methylhept-4-enoate

C11H18O3 — CID 88792736

IUPACoxiran-2-ylmethyl (E)-5-methylhept-4-enoate
SMILESCC/C(C)=C/CCC(=O)OCC1CO1
InChIInChI=1S/C11H18O3/c1-3-9(2)5-4-6-11(12)14-8-10-7-13-10/h5,10H,3-4,6-8H2,1-2H3/b9-5+
InChIKeyROMIPVDZPIGRIK-WEVVVXLNSA-N
MW198.26 g/mol
LogP2.06
Rot. Bonds6

About oxiran-2-ylmethyl (E)-5-methylhept-4-enoate

oxiran-2-ylmethyl (E)-5-methylhept-4-enoate (PubChem CID 88792736) has the molecular formula C11H18O3 and a molecular weight of 198.26 g/mol. Its IUPAC name is oxiran-2-ylmethyl (E)-5-methylhept-4-enoate.

Molecular Properties

Compound Nameoxiran-2-ylmethyl (E)-5-methylhept-4-enoate
PubChem CID88792736
Molecular FormulaC11H18O3
Molecular Weight198.26 g/mol
Exact Mass198.13
IUPAC Nameoxiran-2-ylmethyl (E)-5-methylhept-4-enoate
SMILESCC/C(C)=C/CCC(=O)OCC1CO1
InChIInChI=1S/C11H18O3/c1-3-9(2)5-4-6-11(12)14-8-10-7-13-10/h5,10H,3-4,6-8H2,1-2H3/b9-5+
InChIKeyROMIPVDZPIGRIK-WEVVVXLNSA-N
XLogP2.06
TPSA38.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.26
LogP ≤ 52.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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 oxiran-2-ylmethyl (E)-5-methylhept-4-enoate?
The IUPAC name of oxiran-2-ylmethyl (E)-5-methylhept-4-enoate (CID 88792736) is oxiran-2-ylmethyl (E)-5-methylhept-4-enoate.
What is the SMILES notation for oxiran-2-ylmethyl (E)-5-methylhept-4-enoate?
The canonical SMILES for oxiran-2-ylmethyl (E)-5-methylhept-4-enoate is CC/C(C)=C/CCC(=O)OCC1CO1.
What is the InChIKey of oxiran-2-ylmethyl (E)-5-methylhept-4-enoate?
The InChIKey is ROMIPVDZPIGRIK-WEVVVXLNSA-N. The full InChI is InChI=1S/C11H18O3/c1-3-9(2)5-4-6-11(12)14-8-10-7-13-10/h5,10H,3-4,6-8H2,1-2H3/b9-5+.
What are the key properties of oxiran-2-ylmethyl (E)-5-methylhept-4-enoate?
oxiran-2-ylmethyl (E)-5-methylhept-4-enoate has a molecular weight of 198.26 g/mol, XLogP of 2.06, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for oxiran-2-ylmethyl (E)-5-methylhept-4-enoate is sourced from PubChem (CID 88792736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).