ethyl (E,3R)-3-(oxan-2-yloxymethyl)dec-4-enoate

C18H32O4 — CID 122408214

IUPACethyl (E,3R)-3-(oxan-2-yloxymethyl)dec-4-enoate
SMILESCCCCC/C=C/C(COC1CCCCO1)CC(=O)OCC
InChIInChI=1S/C18H32O4/c1-3-5-6-7-8-11-16(14-17(19)20-4-2)15-22-18-12-9-10-13-21-18/h8,11,16,18H,3-7,9-10,12-15H2,1-2H3/b11-8+
InChIKeyNAVGZCHGNCICBN-DHZHZOJOSA-N
MW312.45 g/mol
LogP4.24
Rot. Bonds11

About ethyl (E,3R)-3-(oxan-2-yloxymethyl)dec-4-enoate

ethyl (E,3R)-3-(oxan-2-yloxymethyl)dec-4-enoate (PubChem CID 122408214) has the molecular formula C18H32O4 and a molecular weight of 312.45 g/mol. Its IUPAC name is ethyl (E,3R)-3-(oxan-2-yloxymethyl)dec-4-enoate.

Molecular Properties

Compound Nameethyl (E,3R)-3-(oxan-2-yloxymethyl)dec-4-enoate
PubChem CID122408214
Molecular FormulaC18H32O4
Molecular Weight312.45 g/mol
Exact Mass312.23
IUPAC Nameethyl (E,3R)-3-(oxan-2-yloxymethyl)dec-4-enoate
SMILESCCCCC/C=C/C(COC1CCCCO1)CC(=O)OCC
InChIInChI=1S/C18H32O4/c1-3-5-6-7-8-11-16(14-17(19)20-4-2)15-22-18-12-9-10-13-21-18/h8,11,16,18H,3-7,9-10,12-15H2,1-2H3/b11-8+
InChIKeyNAVGZCHGNCICBN-DHZHZOJOSA-N
XLogP4.24
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.45
LogP ≤ 54.24
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'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (E,3R)-3-(oxan-2-yloxymethyl)dec-4-enoate?
The IUPAC name of ethyl (E,3R)-3-(oxan-2-yloxymethyl)dec-4-enoate (CID 122408214) is ethyl (E,3R)-3-(oxan-2-yloxymethyl)dec-4-enoate.
What is the SMILES notation for ethyl (E,3R)-3-(oxan-2-yloxymethyl)dec-4-enoate?
The canonical SMILES for ethyl (E,3R)-3-(oxan-2-yloxymethyl)dec-4-enoate is CCCCC/C=C/C(COC1CCCCO1)CC(=O)OCC.
What is the InChIKey of ethyl (E,3R)-3-(oxan-2-yloxymethyl)dec-4-enoate?
The InChIKey is NAVGZCHGNCICBN-DHZHZOJOSA-N. The full InChI is InChI=1S/C18H32O4/c1-3-5-6-7-8-11-16(14-17(19)20-4-2)15-22-18-12-9-10-13-21-18/h8,11,16,18H,3-7,9-10,12-15H2,1-2H3/b11-8+.
What are the key properties of ethyl (E,3R)-3-(oxan-2-yloxymethyl)dec-4-enoate?
ethyl (E,3R)-3-(oxan-2-yloxymethyl)dec-4-enoate has a molecular weight of 312.45 g/mol, XLogP of 4.24, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E,3R)-3-(oxan-2-yloxymethyl)dec-4-enoate is sourced from PubChem (CID 122408214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).