methyl (E)-9-oxooctadec-10-enoate

C19H34O3 — CID 13173899

IUPACmethyl (E)-9-oxooctadec-10-enoate
SMILESCCCCCCC/C=C/C(=O)CCCCCCCC(=O)OC
InChIInChI=1S/C19H34O3/c1-3-4-5-6-7-9-12-15-18(20)16-13-10-8-11-14-17-19(21)22-2/h12,15H,3-11,13-14,16-17H2,1-2H3/b15-12+
InChIKeyLSUMIJZLQIMJGK-NTCAYCPXSA-N
MW310.48 g/mol
LogP5.38
Rot. Bonds15

About methyl (E)-9-oxooctadec-10-enoate

methyl (E)-9-oxooctadec-10-enoate (PubChem CID 13173899) has the molecular formula C19H34O3 and a molecular weight of 310.48 g/mol. Its IUPAC name is methyl (E)-9-oxooctadec-10-enoate.

Molecular Properties

Compound Namemethyl (E)-9-oxooctadec-10-enoate
PubChem CID13173899
Molecular FormulaC19H34O3
Molecular Weight310.48 g/mol
Exact Mass310.25
IUPAC Namemethyl (E)-9-oxooctadec-10-enoate
SMILESCCCCCCC/C=C/C(=O)CCCCCCCC(=O)OC
InChIInChI=1S/C19H34O3/c1-3-4-5-6-7-9-12-15-18(20)16-13-10-8-11-14-17-19(21)22-2/h12,15H,3-11,13-14,16-17H2,1-2H3/b15-12+
InChIKeyLSUMIJZLQIMJGK-NTCAYCPXSA-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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Related Compounds

methyl (Z)-dotriacont-15-enoate
CID 100966062
methyl octadec-7-enoate
CID 543314
methyl (Z)-octadec-12-enoate
CID 12963317
methyl (Z)-octadec-9-enoate
CID 5364509
methyl (E)-octadec-7-enoate
CID 5364440
methyl (E)-octadec-12-enoate
CID 5364503
(E)-henicos-9-en-11-one
CID 6366356
(Z)-hexadec-9-en-8-one
CID 134907163
henicos-9-en-11-one
CID 3023243
(E)-icos-11-en-10-one
CID 101359358
methyl (Z)-octadec-9-enoate;phosphane
CID 175307960
methyl dodec-5-enoate
CID 86010951

Frequently Asked Questions

What is the IUPAC name of methyl (E)-9-oxooctadec-10-enoate?
The IUPAC name of methyl (E)-9-oxooctadec-10-enoate (CID 13173899) is methyl (E)-9-oxooctadec-10-enoate.
What is the SMILES notation for methyl (E)-9-oxooctadec-10-enoate?
The canonical SMILES for methyl (E)-9-oxooctadec-10-enoate is CCCCCCC/C=C/C(=O)CCCCCCCC(=O)OC.
What is the InChIKey of methyl (E)-9-oxooctadec-10-enoate?
The InChIKey is LSUMIJZLQIMJGK-NTCAYCPXSA-N. The full InChI is InChI=1S/C19H34O3/c1-3-4-5-6-7-9-12-15-18(20)16-13-10-8-11-14-17-19(21)22-2/h12,15H,3-11,13-14,16-17H2,1-2H3/b15-12+.
What are the key properties of methyl (E)-9-oxooctadec-10-enoate?
methyl (E)-9-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)-9-oxooctadec-10-enoate is sourced from PubChem (CID 13173899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).