methyl (E)-7-oxotetradec-11-enoate

C15H26O3 — CID 56935977

IUPACmethyl (E)-7-oxotetradec-11-enoate
SMILESCC/C=C/CCCC(=O)CCCCCC(=O)OC
InChIInChI=1S/C15H26O3/c1-3-4-5-6-8-11-14(16)12-9-7-10-13-15(17)18-2/h4-5H,3,6-13H2,1-2H3/b5-4+
InChIKeyVXYDRFPPIDYAPI-SNAWJCMRSA-N
MW254.37 g/mol
LogP3.82
Rot. Bonds11

About methyl (E)-7-oxotetradec-11-enoate

methyl (E)-7-oxotetradec-11-enoate (PubChem CID 56935977) has the molecular formula C15H26O3 and a molecular weight of 254.37 g/mol. Its IUPAC name is methyl (E)-7-oxotetradec-11-enoate.

Molecular Properties

Compound Namemethyl (E)-7-oxotetradec-11-enoate
PubChem CID56935977
Molecular FormulaC15H26O3
Molecular Weight254.37 g/mol
Exact Mass254.19
IUPAC Namemethyl (E)-7-oxotetradec-11-enoate
SMILESCC/C=C/CCCC(=O)CCCCCC(=O)OC
InChIInChI=1S/C15H26O3/c1-3-4-5-6-8-11-14(16)12-9-7-10-13-15(17)18-2/h4-5H,3,6-13H2,1-2H3/b5-4+
InChIKeyVXYDRFPPIDYAPI-SNAWJCMRSA-N
XLogP3.82
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.37
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 methyl (E)-7-oxotetradec-11-enoate?
The IUPAC name of methyl (E)-7-oxotetradec-11-enoate (CID 56935977) is methyl (E)-7-oxotetradec-11-enoate.
What is the SMILES notation for methyl (E)-7-oxotetradec-11-enoate?
The canonical SMILES for methyl (E)-7-oxotetradec-11-enoate is CC/C=C/CCCC(=O)CCCCCC(=O)OC.
What is the InChIKey of methyl (E)-7-oxotetradec-11-enoate?
The InChIKey is VXYDRFPPIDYAPI-SNAWJCMRSA-N. The full InChI is InChI=1S/C15H26O3/c1-3-4-5-6-8-11-14(16)12-9-7-10-13-15(17)18-2/h4-5H,3,6-13H2,1-2H3/b5-4+.
What are the key properties of methyl (E)-7-oxotetradec-11-enoate?
methyl (E)-7-oxotetradec-11-enoate has a molecular weight of 254.37 g/mol, XLogP of 3.82, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-7-oxotetradec-11-enoate is sourced from PubChem (CID 56935977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).