methyl 4-[5-(12-bromododeca-3,11-dien-1-ynyl)oxolan-2-yl]butanoate

C21H31BrO3 — CID 73300751

IUPACmethyl 4-[5-(12-bromododeca-3,11-dien-1-ynyl)oxolan-2-yl]butanoate
SMILESCOC(=O)CCCC1CCC(C#CC=CCCCCCCC=CBr)O1
InChIInChI=1S/C21H31BrO3/c1-24-21(23)15-12-14-20-17-16-19(25-20)13-10-8-6-4-2-3-5-7-9-11-18-22/h6,8,11,18-20H,2-5,7,9,12,14-17H2,1H3
InChIKeyATHZZRJFORDQAQ-UHFFFAOYSA-N
MW411.38 g/mol
LogP5.69
Rot. Bonds11

About methyl 4-[5-(12-bromododeca-3,11-dien-1-ynyl)oxolan-2-yl]butanoate

methyl 4-[5-(12-bromododeca-3,11-dien-1-ynyl)oxolan-2-yl]butanoate (PubChem CID 73300751) has the molecular formula C21H31BrO3 and a molecular weight of 411.38 g/mol. Its IUPAC name is methyl 4-[5-(12-bromododeca-3,11-dien-1-ynyl)oxolan-2-yl]butanoate.

Molecular Properties

Compound Namemethyl 4-[5-(12-bromododeca-3,11-dien-1-ynyl)oxolan-2-yl]butanoate
PubChem CID73300751
Molecular FormulaC21H31BrO3
Molecular Weight411.38 g/mol
Exact Mass410.15
IUPAC Namemethyl 4-[5-(12-bromododeca-3,11-dien-1-ynyl)oxolan-2-yl]butanoate
SMILESCOC(=O)CCCC1CCC(C#CC=CCCCCCCC=CBr)O1
InChIInChI=1S/C21H31BrO3/c1-24-21(23)15-12-14-20-17-16-19(25-20)13-10-8-6-4-2-3-5-7-9-11-18-22/h6,8,11,18-20H,2-5,7,9,12,14-17H2,1H3
InChIKeyATHZZRJFORDQAQ-UHFFFAOYSA-N
XLogP5.69
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.38
LogP ≤ 55.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze methyl 4-[5-(12-bromododeca-3,11-dien-1-ynyl)oxolan-2-yl]butanoate with MolForge

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Related Compounds

(2R,5S)-2-butyl-5-[(E)-tetradec-3-en-1-ynyl]oxolane
CID 102083481
methyl 10-cyanodec-9-enoate
CID 73094603
methyl (E)-11-cyanoundec-10-enoate
CID 12772008
methyl 11-[(2S,5S)-5-propyloxolan-2-yl]undecanoate
CID 71389588
methyl 8-(5-formyloxolan-2-yl)octanoate
CID 54550798
methyl 4-(6-heptadecyloxan-2-yl)butanoate
CID 543638
dimethyl (E)-triacont-15-enedioate
CID 10767955
methyl (E)-11-iodoundec-10-enoate
CID 12653836
methyl (E)-19-iodononadec-18-enoate
CID 13463205
methyl (Z)-octadec-9-en-11-ynoate
CID 59455308
methyl (Z)-13-fluorooctadec-9-en-11-ynoate
CID 23236963
methyl (Z)-16-(3-ethyloxiran-2-yl)hexadec-8-enoate
CID 87560636

Frequently Asked Questions

What is the IUPAC name of methyl 4-[5-(12-bromododeca-3,11-dien-1-ynyl)oxolan-2-yl]butanoate?
The IUPAC name of methyl 4-[5-(12-bromododeca-3,11-dien-1-ynyl)oxolan-2-yl]butanoate (CID 73300751) is methyl 4-[5-(12-bromododeca-3,11-dien-1-ynyl)oxolan-2-yl]butanoate.
What is the SMILES notation for methyl 4-[5-(12-bromododeca-3,11-dien-1-ynyl)oxolan-2-yl]butanoate?
The canonical SMILES for methyl 4-[5-(12-bromododeca-3,11-dien-1-ynyl)oxolan-2-yl]butanoate is COC(=O)CCCC1CCC(C#CC=CCCCCCCC=CBr)O1.
What is the InChIKey of methyl 4-[5-(12-bromododeca-3,11-dien-1-ynyl)oxolan-2-yl]butanoate?
The InChIKey is ATHZZRJFORDQAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31BrO3/c1-24-21(23)15-12-14-20-17-16-19(25-20)13-10-8-6-4-2-3-5-7-9-11-18-22/h6,8,11,18-20H,2-5,7,9,12,14-17H2,1H3.
What are the key properties of methyl 4-[5-(12-bromododeca-3,11-dien-1-ynyl)oxolan-2-yl]butanoate?
methyl 4-[5-(12-bromododeca-3,11-dien-1-ynyl)oxolan-2-yl]butanoate has a molecular weight of 411.38 g/mol, XLogP of 5.69, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[5-(12-bromododeca-3,11-dien-1-ynyl)oxolan-2-yl]butanoate is sourced from PubChem (CID 73300751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).