methyl (E,7R)-7-(methoxymethoxy)oct-2-enoate

C11H20O4 — CID 155294658

IUPACmethyl (E,7R)-7-(methoxymethoxy)oct-2-enoate
SMILESCOCO[C@H](C)CCC/C=C/C(=O)OC
InChIInChI=1S/C11H20O4/c1-10(15-9-13-2)7-5-4-6-8-11(12)14-3/h6,8,10H,4-5,7,9H2,1-3H3/b8-6+/t10-/m1/s1
InChIKeyRATCEFZZPCGZRS-QEHWCHDUSA-N
MW216.28 g/mol
LogP1.89
Rot. Bonds8

About methyl (E,7R)-7-(methoxymethoxy)oct-2-enoate

methyl (E,7R)-7-(methoxymethoxy)oct-2-enoate (PubChem CID 155294658) has the molecular formula C11H20O4 and a molecular weight of 216.28 g/mol. Its IUPAC name is methyl (E,7R)-7-(methoxymethoxy)oct-2-enoate.

Molecular Properties

Compound Namemethyl (E,7R)-7-(methoxymethoxy)oct-2-enoate
PubChem CID155294658
Molecular FormulaC11H20O4
Molecular Weight216.28 g/mol
Exact Mass216.14
IUPAC Namemethyl (E,7R)-7-(methoxymethoxy)oct-2-enoate
SMILESCOCO[C@H](C)CCC/C=C/C(=O)OC
InChIInChI=1S/C11H20O4/c1-10(15-9-13-2)7-5-4-6-8-11(12)14-3/h6,8,10H,4-5,7,9H2,1-3H3/b8-6+/t10-/m1/s1
InChIKeyRATCEFZZPCGZRS-QEHWCHDUSA-N
XLogP1.89
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.28
LogP ≤ 51.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (E,7R)-7-(methoxymethoxy)oct-2-enoate?
The IUPAC name of methyl (E,7R)-7-(methoxymethoxy)oct-2-enoate (CID 155294658) is methyl (E,7R)-7-(methoxymethoxy)oct-2-enoate.
What is the SMILES notation for methyl (E,7R)-7-(methoxymethoxy)oct-2-enoate?
The canonical SMILES for methyl (E,7R)-7-(methoxymethoxy)oct-2-enoate is COCO[C@H](C)CCC/C=C/C(=O)OC.
What is the InChIKey of methyl (E,7R)-7-(methoxymethoxy)oct-2-enoate?
The InChIKey is RATCEFZZPCGZRS-QEHWCHDUSA-N. The full InChI is InChI=1S/C11H20O4/c1-10(15-9-13-2)7-5-4-6-8-11(12)14-3/h6,8,10H,4-5,7,9H2,1-3H3/b8-6+/t10-/m1/s1.
What are the key properties of methyl (E,7R)-7-(methoxymethoxy)oct-2-enoate?
methyl (E,7R)-7-(methoxymethoxy)oct-2-enoate has a molecular weight of 216.28 g/mol, XLogP of 1.89, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E,7R)-7-(methoxymethoxy)oct-2-enoate is sourced from PubChem (CID 155294658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).