4-bromobutyl 2-oct-3-ynoxybutanoate

C16H27BrO3 — CID 175496509

IUPAC4-bromobutyl 2-oct-3-ynoxybutanoate
SMILESCCCCC#CCCOC(CC)C(=O)OCCCCBr
InChIInChI=1S/C16H27BrO3/c1-3-5-6-7-8-10-13-19-15(4-2)16(18)20-14-11-9-12-17/h15H,3-6,9-14H2,1-2H3
InChIKeyLFMQHUBRVZZHRH-UHFFFAOYSA-N
MW347.29 g/mol
LogP4.08
Rot. Bonds11

About 4-bromobutyl 2-oct-3-ynoxybutanoate

4-bromobutyl 2-oct-3-ynoxybutanoate (PubChem CID 175496509) has the molecular formula C16H27BrO3 and a molecular weight of 347.29 g/mol. Its IUPAC name is 4-bromobutyl 2-oct-3-ynoxybutanoate.

Molecular Properties

Compound Name4-bromobutyl 2-oct-3-ynoxybutanoate
PubChem CID175496509
Molecular FormulaC16H27BrO3
Molecular Weight347.29 g/mol
Exact Mass346.11
IUPAC Name4-bromobutyl 2-oct-3-ynoxybutanoate
SMILESCCCCC#CCCOC(CC)C(=O)OCCCCBr
InChIInChI=1S/C16H27BrO3/c1-3-5-6-7-8-10-13-19-15(4-2)16(18)20-14-11-9-12-17/h15H,3-6,9-14H2,1-2H3
InChIKeyLFMQHUBRVZZHRH-UHFFFAOYSA-N
XLogP4.08
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.29
LogP ≤ 54.08
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': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

2-non-3-ynoxybutanoic acid
CID 175496294
6-bromohexyl 2-[(Z)-oct-5-enoxy]butanoate
CID 175496267
6-bromohexyl 6,6-bis(hept-3-ynoxy)hexanoate
CID 164552216
non-3-ynyl 8-bromooctanoate
CID 164551867
oct-3-ynyl 2-bromoacetate
CID 54084086
oct-3-ynyl pentanoate
CID 175496394
5-bromopentyl 2-octyldecanoate
CID 172946114
dioctyl 2-(6-bromohexyl)propanedioate
CID 171795814
6-bromohexyl undecyl carbonate
CID 163210907
1-bromododeca-5,7-diyne
CID 125480543
undecyl 2,2-dibromoacetate
CID 71430039
octyl 2,2-dibromoacetate
CID 13035529

Frequently Asked Questions

What is the IUPAC name of 4-bromobutyl 2-oct-3-ynoxybutanoate?
The IUPAC name of 4-bromobutyl 2-oct-3-ynoxybutanoate (CID 175496509) is 4-bromobutyl 2-oct-3-ynoxybutanoate.
What is the SMILES notation for 4-bromobutyl 2-oct-3-ynoxybutanoate?
The canonical SMILES for 4-bromobutyl 2-oct-3-ynoxybutanoate is CCCCC#CCCOC(CC)C(=O)OCCCCBr.
What is the InChIKey of 4-bromobutyl 2-oct-3-ynoxybutanoate?
The InChIKey is LFMQHUBRVZZHRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27BrO3/c1-3-5-6-7-8-10-13-19-15(4-2)16(18)20-14-11-9-12-17/h15H,3-6,9-14H2,1-2H3.
What are the key properties of 4-bromobutyl 2-oct-3-ynoxybutanoate?
4-bromobutyl 2-oct-3-ynoxybutanoate has a molecular weight of 347.29 g/mol, XLogP of 4.08, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromobutyl 2-oct-3-ynoxybutanoate is sourced from PubChem (CID 175496509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).