methyl (E)-12-oxooctadec-10-enoate

C19H34O3 — CID 5284424

IUPACmethyl (E)-12-oxooctadec-10-enoate
SMILESCCCCCCC(=O)/C=C/CCCCCCCCC(=O)OC
InChIInChI=1S/C19H34O3/c1-3-4-5-12-15-18(20)16-13-10-8-6-7-9-11-14-17-19(21)22-2/h13,16H,3-12,14-15,17H2,1-2H3/b16-13+
InChIKeyOHJIOGJOUIOUTD-DTQAZKPQSA-N
MW310.48 g/mol
LogP5.38
Rot. Bonds15

About methyl (E)-12-oxooctadec-10-enoate

methyl (E)-12-oxooctadec-10-enoate (PubChem CID 5284424) has the molecular formula C19H34O3 and a molecular weight of 310.48 g/mol. Its IUPAC name is methyl (E)-12-oxooctadec-10-enoate.

Molecular Properties

Compound Namemethyl (E)-12-oxooctadec-10-enoate
PubChem CID5284424
Molecular FormulaC19H34O3
Molecular Weight310.48 g/mol
Exact Mass310.25
IUPAC Namemethyl (E)-12-oxooctadec-10-enoate
SMILESCCCCCCC(=O)/C=C/CCCCCCCCC(=O)OC
InChIInChI=1S/C19H34O3/c1-3-4-5-12-15-18(20)16-13-10-8-6-7-9-11-14-17-19(21)22-2/h13,16H,3-12,14-15,17H2,1-2H3/b16-13+
InChIKeyOHJIOGJOUIOUTD-DTQAZKPQSA-N
XLogP5.38
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500310.48
LogP ≤ 55.38
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 methyl (E)-12-oxooctadec-10-enoate?
The IUPAC name of methyl (E)-12-oxooctadec-10-enoate (CID 5284424) is methyl (E)-12-oxooctadec-10-enoate.
What is the SMILES notation for methyl (E)-12-oxooctadec-10-enoate?
The canonical SMILES for methyl (E)-12-oxooctadec-10-enoate is CCCCCCC(=O)/C=C/CCCCCCCCC(=O)OC.
What is the InChIKey of methyl (E)-12-oxooctadec-10-enoate?
The InChIKey is OHJIOGJOUIOUTD-DTQAZKPQSA-N. The full InChI is InChI=1S/C19H34O3/c1-3-4-5-12-15-18(20)16-13-10-8-6-7-9-11-14-17-19(21)22-2/h13,16H,3-12,14-15,17H2,1-2H3/b16-13+.
What are the key properties of methyl (E)-12-oxooctadec-10-enoate?
methyl (E)-12-oxooctadec-10-enoate has a molecular weight of 310.48 g/mol, XLogP of 5.38, 15 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-12-oxooctadec-10-enoate is sourced from PubChem (CID 5284424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).