2-[8-bromo-1-(2-methoxypropan-2-yloxy)octyl]furan

C16H27BrO3 — CID 57113933

IUPAC2-[8-bromo-1-(2-methoxypropan-2-yloxy)octyl]furan
SMILESCOC(C)(C)OC(CCCCCCCBr)c1ccco1
InChIInChI=1S/C16H27BrO3/c1-16(2,18-3)20-15(14-11-9-13-19-14)10-7-5-4-6-8-12-17/h9,11,13,15H,4-8,10,12H2,1-3H3
InChIKeyUOMUXBLPZWCBRX-UHFFFAOYSA-N
MW347.29 g/mol
LogP5.46
Rot. Bonds11

About 2-[8-bromo-1-(2-methoxypropan-2-yloxy)octyl]furan

2-[8-bromo-1-(2-methoxypropan-2-yloxy)octyl]furan (PubChem CID 57113933) has the molecular formula C16H27BrO3 and a molecular weight of 347.29 g/mol. Its IUPAC name is 2-[8-bromo-1-(2-methoxypropan-2-yloxy)octyl]furan.

Molecular Properties

Compound Name2-[8-bromo-1-(2-methoxypropan-2-yloxy)octyl]furan
PubChem CID57113933
Molecular FormulaC16H27BrO3
Molecular Weight347.29 g/mol
Exact Mass346.11
IUPAC Name2-[8-bromo-1-(2-methoxypropan-2-yloxy)octyl]furan
SMILESCOC(C)(C)OC(CCCCCCCBr)c1ccco1
InChIInChI=1S/C16H27BrO3/c1-16(2,18-3)20-15(14-11-9-13-19-14)10-7-5-4-6-8-12-17/h9,11,13,15H,4-8,10,12H2,1-3H3
InChIKeyUOMUXBLPZWCBRX-UHFFFAOYSA-N
XLogP5.46
TPSA31.60 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500347.29
LogP ≤ 55.46
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': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

2-[6-bromo-1-(2-methoxypropan-2-yloxy)hexyl]furan
CID 57275078
6-[tert-butyl(dimethyl)silyl]oxy-6-(furan-2-yl)hexan-1-ol
CID 11415303
tert-butyl-[(1S)-1-(furan-2-yl)tridecoxy]-diphenylsilane
CID 71816566
1-(furan-2-yl)-3-methoxy-3-methylbutan-1-ol
CID 103027526
2-(2-ethoxy-1-methoxyethyl)furan
CID 573718
2-[1-(furan-2-yl)pentoxy]ethanol
CID 162405799
1-(furan-2-yl)decan-1-ol
CID 11085452
2-nonan-2-ylfuran
CID 160791396
1-(furan-2-yl)decan-1-amine
CID 62716123
(1S)-1-(furan-2-yl)octan-1-amine
CID 98686139
5-bromo-N-[1-(furan-2-yl)ethyl]pentanamide
CID 107908289
1-(furan-2-yl)-4-methoxybutan-1-amine
CID 62716134

Frequently Asked Questions

What is the IUPAC name of 2-[8-bromo-1-(2-methoxypropan-2-yloxy)octyl]furan?
The IUPAC name of 2-[8-bromo-1-(2-methoxypropan-2-yloxy)octyl]furan (CID 57113933) is 2-[8-bromo-1-(2-methoxypropan-2-yloxy)octyl]furan.
What is the SMILES notation for 2-[8-bromo-1-(2-methoxypropan-2-yloxy)octyl]furan?
The canonical SMILES for 2-[8-bromo-1-(2-methoxypropan-2-yloxy)octyl]furan is COC(C)(C)OC(CCCCCCCBr)c1ccco1.
What is the InChIKey of 2-[8-bromo-1-(2-methoxypropan-2-yloxy)octyl]furan?
The InChIKey is UOMUXBLPZWCBRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27BrO3/c1-16(2,18-3)20-15(14-11-9-13-19-14)10-7-5-4-6-8-12-17/h9,11,13,15H,4-8,10,12H2,1-3H3.
What are the key properties of 2-[8-bromo-1-(2-methoxypropan-2-yloxy)octyl]furan?
2-[8-bromo-1-(2-methoxypropan-2-yloxy)octyl]furan has a molecular weight of 347.29 g/mol, XLogP of 5.46, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[8-bromo-1-(2-methoxypropan-2-yloxy)octyl]furan is sourced from PubChem (CID 57113933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).