methyl (E)-9-(chloromethyl)-10-oxooctadec-11-enoate

C20H35ClO3 — CID 10689792

IUPACmethyl (E)-9-(chloromethyl)-10-oxooctadec-11-enoate
SMILESCCCCCC/C=C/C(=O)C(CCl)CCCCCCCC(=O)OC
InChIInChI=1S/C20H35ClO3/c1-3-4-5-6-9-12-15-19(22)18(17-21)14-11-8-7-10-13-16-20(23)24-2/h12,15,18H,3-11,13-14,16-17H2,1-2H3/b15-12+
InChIKeyZNLJZBHECHVVNU-NTCAYCPXSA-N
MW358.95 g/mol
LogP5.84
Rot. Bonds16

About methyl (E)-9-(chloromethyl)-10-oxooctadec-11-enoate

methyl (E)-9-(chloromethyl)-10-oxooctadec-11-enoate (PubChem CID 10689792) has the molecular formula C20H35ClO3 and a molecular weight of 358.95 g/mol. Its IUPAC name is methyl (E)-9-(chloromethyl)-10-oxooctadec-11-enoate.

Molecular Properties

Compound Namemethyl (E)-9-(chloromethyl)-10-oxooctadec-11-enoate
PubChem CID10689792
Molecular FormulaC20H35ClO3
Molecular Weight358.95 g/mol
Exact Mass358.23
IUPAC Namemethyl (E)-9-(chloromethyl)-10-oxooctadec-11-enoate
SMILESCCCCCC/C=C/C(=O)C(CCl)CCCCCCCC(=O)OC
InChIInChI=1S/C20H35ClO3/c1-3-4-5-6-9-12-15-19(22)18(17-21)14-11-8-7-10-13-16-20(23)24-2/h12,15,18H,3-11,13-14,16-17H2,1-2H3/b15-12+
InChIKeyZNLJZBHECHVVNU-NTCAYCPXSA-N
XLogP5.84
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500358.95
LogP ≤ 55.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', '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
dimethyl 2-hexyltridec-4-enedioate
CID 71341519
methyl (E)-9-oxooctadec-10-enoate
CID 13173899
methyl (Z)-octadec-9-enoate;phosphane
CID 175307960
methyl 13-oxo-12-(6-oxohexyl)triacont-21-enoate
CID 54026694
methyl 9-hydroxyhexadec-7-enoate
CID 73069311
methyl (Z)-9-hydroxyoctadec-12-enoate
CID 13406970

Frequently Asked Questions

What is the IUPAC name of methyl (E)-9-(chloromethyl)-10-oxooctadec-11-enoate?
The IUPAC name of methyl (E)-9-(chloromethyl)-10-oxooctadec-11-enoate (CID 10689792) is methyl (E)-9-(chloromethyl)-10-oxooctadec-11-enoate.
What is the SMILES notation for methyl (E)-9-(chloromethyl)-10-oxooctadec-11-enoate?
The canonical SMILES for methyl (E)-9-(chloromethyl)-10-oxooctadec-11-enoate is CCCCCC/C=C/C(=O)C(CCl)CCCCCCCC(=O)OC.
What is the InChIKey of methyl (E)-9-(chloromethyl)-10-oxooctadec-11-enoate?
The InChIKey is ZNLJZBHECHVVNU-NTCAYCPXSA-N. The full InChI is InChI=1S/C20H35ClO3/c1-3-4-5-6-9-12-15-19(22)18(17-21)14-11-8-7-10-13-16-20(23)24-2/h12,15,18H,3-11,13-14,16-17H2,1-2H3/b15-12+.
What are the key properties of methyl (E)-9-(chloromethyl)-10-oxooctadec-11-enoate?
methyl (E)-9-(chloromethyl)-10-oxooctadec-11-enoate has a molecular weight of 358.95 g/mol, XLogP of 5.84, 16 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-9-(chloromethyl)-10-oxooctadec-11-enoate is sourced from PubChem (CID 10689792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).