oct-3-ynyl 2-bromoacetate

C10H15BrO2 — CID 54084086

IUPACoct-3-ynyl 2-bromoacetate
SMILESCCCCC#CCCOC(=O)CBr
InChIInChI=1S/C10H15BrO2/c1-2-3-4-5-6-7-8-13-10(12)9-11/h2-4,7-9H2,1H3
InChIKeyMPELCTZZAIABFR-UHFFFAOYSA-N
MW247.13 g/mol
LogP2.51
Rot. Bonds5

About oct-3-ynyl 2-bromoacetate

oct-3-ynyl 2-bromoacetate (PubChem CID 54084086) has the molecular formula C10H15BrO2 and a molecular weight of 247.13 g/mol. Its IUPAC name is oct-3-ynyl 2-bromoacetate.

Molecular Properties

Compound Nameoct-3-ynyl 2-bromoacetate
PubChem CID54084086
Molecular FormulaC10H15BrO2
Molecular Weight247.13 g/mol
Exact Mass246.03
IUPAC Nameoct-3-ynyl 2-bromoacetate
SMILESCCCCC#CCCOC(=O)CBr
InChIInChI=1S/C10H15BrO2/c1-2-3-4-5-6-7-8-13-10(12)9-11/h2-4,7-9H2,1H3
InChIKeyMPELCTZZAIABFR-UHFFFAOYSA-N
XLogP2.51
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.13
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

oct-3-ynyl pentanoate
CID 175496394
non-3-ynyl 8-bromooctanoate
CID 164551867
3-butoxypropyl 2-bromoacetate
CID 139661180
4-bromobutyl 2-oct-3-ynoxybutanoate
CID 175496509
hept-2-ynyl hexanoate
CID 175496353
dec-3-ynyl cyclopropanecarboxylate
CID 21495488
dibutyl hex-3-ynedioate
CID 87458228
2-methoxyethyl tricosa-10,12-diynoate
CID 154199637
pent-3-ynyl propanoate
CID 131155733
ethyl undec-5-ynoate
CID 135056494
dinonyl octa-3,5-diynedioate
CID 71342855
1-O-(3-methylbut-3-enyl) 4-O-tridec-2-ynyl butanedioate
CID 91694804

Frequently Asked Questions

What is the IUPAC name of oct-3-ynyl 2-bromoacetate?
The IUPAC name of oct-3-ynyl 2-bromoacetate (CID 54084086) is oct-3-ynyl 2-bromoacetate.
What is the SMILES notation for oct-3-ynyl 2-bromoacetate?
The canonical SMILES for oct-3-ynyl 2-bromoacetate is CCCCC#CCCOC(=O)CBr.
What is the InChIKey of oct-3-ynyl 2-bromoacetate?
The InChIKey is MPELCTZZAIABFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15BrO2/c1-2-3-4-5-6-7-8-13-10(12)9-11/h2-4,7-9H2,1H3.
What are the key properties of oct-3-ynyl 2-bromoacetate?
oct-3-ynyl 2-bromoacetate has a molecular weight of 247.13 g/mol, XLogP of 2.51, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for oct-3-ynyl 2-bromoacetate is sourced from PubChem (CID 54084086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).