2-bromopropanoyl octadec-9-enoate

C21H37BrO3 — CID 173459100

IUPAC2-bromopropanoyl octadec-9-enoate
SMILESCCCCCCCCC=CCCCCCCCC(=O)OC(=O)C(C)Br
InChIInChI=1S/C21H37BrO3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20(23)25-21(24)19(2)22/h10-11,19H,3-9,12-18H2,1-2H3
InChIKeyWBJXOZCOTSDVDX-UHFFFAOYSA-N
MW417.43 g/mol
LogP6.88
Rot. Bonds16

About 2-bromopropanoyl octadec-9-enoate

2-bromopropanoyl octadec-9-enoate (PubChem CID 173459100) has the molecular formula C21H37BrO3 and a molecular weight of 417.43 g/mol. Its IUPAC name is 2-bromopropanoyl octadec-9-enoate.

Molecular Properties

Compound Name2-bromopropanoyl octadec-9-enoate
PubChem CID173459100
Molecular FormulaC21H37BrO3
Molecular Weight417.43 g/mol
Exact Mass416.19
IUPAC Name2-bromopropanoyl octadec-9-enoate
SMILESCCCCCCCCC=CCCCCCCCC(=O)OC(=O)C(C)Br
InChIInChI=1S/C21H37BrO3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20(23)25-21(24)19(2)22/h10-11,19H,3-9,12-18H2,1-2H3
InChIKeyWBJXOZCOTSDVDX-UHFFFAOYSA-N
XLogP6.88
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.43
LogP ≤ 56.88
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': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

calcium;hydride;2-hydroxypropanoyl (Z)-octadec-9-enoate
CID 174485858
[(Z)-octadec-9-enoyl] pentacosanoate
CID 170168004
hexadecanoyl octadec-9-enoate
CID 54275429
[(Z)-hexadec-9-enoyl] hexadec-9-enoate
CID 173136221
octadec-9-enoyl octadec-9-enoate;urea
CID 173452979
cadmium;[(Z)-octadec-9-enoyl] (Z)-octadec-9-enoate
CID 174884194
azane;[(Z)-octadec-9-enoyl] octadec-9-enoate
CID 134587557
[(2S)-2-amino-3-hydroxypropanoyl] (E)-octadec-11-enoate
CID 168953345
2-hydroxyhexadecanoyl (Z)-octadec-9-enoate
CID 174793668
disodium;hydride;[(Z)-octadec-9-enoyl] (Z)-octadec-9-enoate
CID 173022555
dilithium;hydride;[(Z)-octadec-9-enoyl] (Z)-octadec-9-enoate
CID 174850979
sodium;hydride;octadec-9-enoyl octadec-9-enoate
CID 173290321

Frequently Asked Questions

What is the IUPAC name of 2-bromopropanoyl octadec-9-enoate?
The IUPAC name of 2-bromopropanoyl octadec-9-enoate (CID 173459100) is 2-bromopropanoyl octadec-9-enoate.
What is the SMILES notation for 2-bromopropanoyl octadec-9-enoate?
The canonical SMILES for 2-bromopropanoyl octadec-9-enoate is CCCCCCCCC=CCCCCCCCC(=O)OC(=O)C(C)Br.
What is the InChIKey of 2-bromopropanoyl octadec-9-enoate?
The InChIKey is WBJXOZCOTSDVDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H37BrO3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20(23)25-21(24)19(2)22/h10-11,19H,3-9,12-18H2,1-2H3.
What are the key properties of 2-bromopropanoyl octadec-9-enoate?
2-bromopropanoyl octadec-9-enoate has a molecular weight of 417.43 g/mol, XLogP of 6.88, 16 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromopropanoyl octadec-9-enoate is sourced from PubChem (CID 173459100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).