methyl (Z)-10-bromo-9-oxooctadec-10-enoate

C19H33BrO3 — CID 24800899

IUPACmethyl (Z)-10-bromo-9-oxooctadec-10-enoate
SMILESCCCCCCC/C=C(\Br)C(=O)CCCCCCCC(=O)OC
InChIInChI=1S/C19H33BrO3/c1-3-4-5-6-8-11-14-17(20)18(21)15-12-9-7-10-13-16-19(22)23-2/h14H,3-13,15-16H2,1-2H3/b17-14-
InChIKeyAICQODDEBMWACX-VKAVYKQESA-N
MW389.37 g/mol
LogP6.10
Rot. Bonds15

About methyl (Z)-10-bromo-9-oxooctadec-10-enoate

methyl (Z)-10-bromo-9-oxooctadec-10-enoate (PubChem CID 24800899) has the molecular formula C19H33BrO3 and a molecular weight of 389.37 g/mol. Its IUPAC name is methyl (Z)-10-bromo-9-oxooctadec-10-enoate.

Molecular Properties

Compound Namemethyl (Z)-10-bromo-9-oxooctadec-10-enoate
PubChem CID24800899
Molecular FormulaC19H33BrO3
Molecular Weight389.37 g/mol
Exact Mass388.16
IUPAC Namemethyl (Z)-10-bromo-9-oxooctadec-10-enoate
SMILESCCCCCCC/C=C(\Br)C(=O)CCCCCCCC(=O)OC
InChIInChI=1S/C19H33BrO3/c1-3-4-5-6-8-11-14-17(20)18(21)15-12-9-7-10-13-16-19(22)23-2/h14H,3-13,15-16H2,1-2H3/b17-14-
InChIKeyAICQODDEBMWACX-VKAVYKQESA-N
XLogP6.10
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.37
LogP ≤ 56.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_one_hal(17)', 'substructure': 'N/A'}, {'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
methyl tetradecanoate
CID 89052795
methyl heptadecanoate
CID 15609
methyl heptanoate
CID 7826
methyl octadecanoate;methyl octanoate
CID 157178883
methyl (Z)-octadec-9-enoate;phosphane
CID 175307960
methyl 6-oxoicosanoate
CID 57100590

Frequently Asked Questions

What is the IUPAC name of methyl (Z)-10-bromo-9-oxooctadec-10-enoate?
The IUPAC name of methyl (Z)-10-bromo-9-oxooctadec-10-enoate (CID 24800899) is methyl (Z)-10-bromo-9-oxooctadec-10-enoate.
What is the SMILES notation for methyl (Z)-10-bromo-9-oxooctadec-10-enoate?
The canonical SMILES for methyl (Z)-10-bromo-9-oxooctadec-10-enoate is CCCCCCC/C=C(\Br)C(=O)CCCCCCCC(=O)OC.
What is the InChIKey of methyl (Z)-10-bromo-9-oxooctadec-10-enoate?
The InChIKey is AICQODDEBMWACX-VKAVYKQESA-N. The full InChI is InChI=1S/C19H33BrO3/c1-3-4-5-6-8-11-14-17(20)18(21)15-12-9-7-10-13-16-19(22)23-2/h14H,3-13,15-16H2,1-2H3/b17-14-.
What are the key properties of methyl (Z)-10-bromo-9-oxooctadec-10-enoate?
methyl (Z)-10-bromo-9-oxooctadec-10-enoate has a molecular weight of 389.37 g/mol, XLogP of 6.10, 15 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-10-bromo-9-oxooctadec-10-enoate is sourced from PubChem (CID 24800899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).