methyl 8-[3-(3-oxooct-1-enyl)oxiran-2-yl]octanoate

C19H32O4 — CID 71339613

IUPACmethyl 8-[3-(3-oxooct-1-enyl)oxiran-2-yl]octanoate
SMILESCCCCCC(=O)C=CC1OC1CCCCCCCC(=O)OC
InChIInChI=1S/C19H32O4/c1-3-4-8-11-16(20)14-15-18-17(23-18)12-9-6-5-7-10-13-19(21)22-2/h14-15,17-18H,3-13H2,1-2H3
InChIKeyKTFQOLKHKKCLIG-UHFFFAOYSA-N
MW324.46 g/mol
LogP4.36
Rot. Bonds14

About methyl 8-[3-(3-oxooct-1-enyl)oxiran-2-yl]octanoate

methyl 8-[3-(3-oxooct-1-enyl)oxiran-2-yl]octanoate (PubChem CID 71339613) has the molecular formula C19H32O4 and a molecular weight of 324.46 g/mol. Its IUPAC name is methyl 8-[3-(3-oxooct-1-enyl)oxiran-2-yl]octanoate.

Molecular Properties

Compound Namemethyl 8-[3-(3-oxooct-1-enyl)oxiran-2-yl]octanoate
PubChem CID71339613
Molecular FormulaC19H32O4
Molecular Weight324.46 g/mol
Exact Mass324.23
IUPAC Namemethyl 8-[3-(3-oxooct-1-enyl)oxiran-2-yl]octanoate
SMILESCCCCCC(=O)C=CC1OC1CCCCCCCC(=O)OC
InChIInChI=1S/C19H32O4/c1-3-4-8-11-16(20)14-15-18-17(23-18)12-9-6-5-7-10-13-19(21)22-2/h14-15,17-18H,3-13H2,1-2H3
InChIKeyKTFQOLKHKKCLIG-UHFFFAOYSA-N
XLogP4.36
TPSA55.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.46
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 methyl 8-[3-(3-oxooct-1-enyl)oxiran-2-yl]octanoate?
The IUPAC name of methyl 8-[3-(3-oxooct-1-enyl)oxiran-2-yl]octanoate (CID 71339613) is methyl 8-[3-(3-oxooct-1-enyl)oxiran-2-yl]octanoate.
What is the SMILES notation for methyl 8-[3-(3-oxooct-1-enyl)oxiran-2-yl]octanoate?
The canonical SMILES for methyl 8-[3-(3-oxooct-1-enyl)oxiran-2-yl]octanoate is CCCCCC(=O)C=CC1OC1CCCCCCCC(=O)OC.
What is the InChIKey of methyl 8-[3-(3-oxooct-1-enyl)oxiran-2-yl]octanoate?
The InChIKey is KTFQOLKHKKCLIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32O4/c1-3-4-8-11-16(20)14-15-18-17(23-18)12-9-6-5-7-10-13-19(21)22-2/h14-15,17-18H,3-13H2,1-2H3.
What are the key properties of methyl 8-[3-(3-oxooct-1-enyl)oxiran-2-yl]octanoate?
methyl 8-[3-(3-oxooct-1-enyl)oxiran-2-yl]octanoate has a molecular weight of 324.46 g/mol, XLogP of 4.36, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 8-[3-(3-oxooct-1-enyl)oxiran-2-yl]octanoate is sourced from PubChem (CID 71339613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).