ethyl (E)-10-oxooctadec-11-enoate

C20H36O3 — CID 138542806

IUPACethyl (E)-10-oxooctadec-11-enoate
SMILESCCCCCC/C=C/C(=O)CCCCCCCCC(=O)OCC
InChIInChI=1S/C20H36O3/c1-3-5-6-7-10-13-16-19(21)17-14-11-8-9-12-15-18-20(22)23-4-2/h13,16H,3-12,14-15,17-18H2,1-2H3/b16-13+
InChIKeyONFSMKRCHVAANC-DTQAZKPQSA-N
MW324.50 g/mol
LogP5.77
Rot. Bonds16

About ethyl (E)-10-oxooctadec-11-enoate

ethyl (E)-10-oxooctadec-11-enoate (PubChem CID 138542806) has the molecular formula C20H36O3 and a molecular weight of 324.50 g/mol. Its IUPAC name is ethyl (E)-10-oxooctadec-11-enoate.

Molecular Properties

Compound Nameethyl (E)-10-oxooctadec-11-enoate
PubChem CID138542806
Molecular FormulaC20H36O3
Molecular Weight324.50 g/mol
Exact Mass324.27
IUPAC Nameethyl (E)-10-oxooctadec-11-enoate
SMILESCCCCCC/C=C/C(=O)CCCCCCCCC(=O)OCC
InChIInChI=1S/C20H36O3/c1-3-5-6-7-10-13-16-19(21)17-14-11-8-9-12-15-18-20(22)23-4-2/h13,16H,3-12,14-15,17-18H2,1-2H3/b16-13+
InChIKeyONFSMKRCHVAANC-DTQAZKPQSA-N
XLogP5.77
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500324.50
LogP ≤ 55.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (E)-10-oxooctadec-11-enoate?
The IUPAC name of ethyl (E)-10-oxooctadec-11-enoate (CID 138542806) is ethyl (E)-10-oxooctadec-11-enoate.
What is the SMILES notation for ethyl (E)-10-oxooctadec-11-enoate?
The canonical SMILES for ethyl (E)-10-oxooctadec-11-enoate is CCCCCC/C=C/C(=O)CCCCCCCCC(=O)OCC.
What is the InChIKey of ethyl (E)-10-oxooctadec-11-enoate?
The InChIKey is ONFSMKRCHVAANC-DTQAZKPQSA-N. The full InChI is InChI=1S/C20H36O3/c1-3-5-6-7-10-13-16-19(21)17-14-11-8-9-12-15-18-20(22)23-4-2/h13,16H,3-12,14-15,17-18H2,1-2H3/b16-13+.
What are the key properties of ethyl (E)-10-oxooctadec-11-enoate?
ethyl (E)-10-oxooctadec-11-enoate has a molecular weight of 324.50 g/mol, XLogP of 5.77, 16 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-10-oxooctadec-11-enoate is sourced from PubChem (CID 138542806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).