1-bromopentane;2-dodeca-5,11-diynoxyoxane;octa-1,7-diyne

C30H47BrO2 — CID 161441664

IUPAC1-bromopentane;2-dodeca-5,11-diynoxyoxane;octa-1,7-diyne
SMILESC#CCCCCC#C.C#CCCCCC#CCCCCOC1CCCCO1.CCCCCBr
InChIInChI=1S/C17H26O2.C8H10.C5H11Br/c1-2-3-4-5-6-7-8-9-10-12-15-18-17-14-11-13-16-19-17;1-3-5-7-8-6-4-2;1-2-3-4-5-6/h1,17H,3-6,9-16H2;1-2H,5-8H2;2-5H2,1H3
InChIKeyVZIUXDXUFFZAEX-UHFFFAOYSA-N
MW519.61 g/mol
LogP8.28
Rot. Bonds14

About 1-bromopentane;2-dodeca-5,11-diynoxyoxane;octa-1,7-diyne

1-bromopentane;2-dodeca-5,11-diynoxyoxane;octa-1,7-diyne (PubChem CID 161441664) has the molecular formula C30H47BrO2 and a molecular weight of 519.61 g/mol. Its IUPAC name is 1-bromopentane;2-dodeca-5,11-diynoxyoxane;octa-1,7-diyne.

Molecular Properties

Compound Name1-bromopentane;2-dodeca-5,11-diynoxyoxane;octa-1,7-diyne
PubChem CID161441664
Molecular FormulaC30H47BrO2
Molecular Weight519.61 g/mol
Exact Mass518.28
IUPAC Name1-bromopentane;2-dodeca-5,11-diynoxyoxane;octa-1,7-diyne
SMILESC#CCCCCC#C.C#CCCCCC#CCCCCOC1CCCCO1.CCCCCBr
InChIInChI=1S/C17H26O2.C8H10.C5H11Br/c1-2-3-4-5-6-7-8-9-10-12-15-18-17-14-11-13-16-19-17;1-3-5-7-8-6-4-2;1-2-3-4-5-6/h1,17H,3-6,9-16H2;1-2H,5-8H2;2-5H2,1H3
InChIKeyVZIUXDXUFFZAEX-UHFFFAOYSA-N
XLogP8.28
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.61
LogP ≤ 58.28
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

(2S)-2-tridec-6-ynoxyoxane
CID 124565996
2-heptadec-13-ynoxyoxane
CID 11099777
2-hexadeca-6,12-diynoxyoxane
CID 163386043
2-[10-(oxan-2-yloxy)dec-5-ynoxy]oxane
CID 86101996
2-octacosoxyoxane
CID 11214102
2-(13,13,14,14-tetradeuteriohexadec-8-ynoxy)oxane
CID 71479982
2-(12-bromododecoxy)oxane
CID 11078592
(2R)-2-[(Z)-tridec-9-en-5-ynoxy]oxane
CID 125486244
2-[(4R)-4-(methoxymethoxy)octadec-9-ynoxy]oxane
CID 102157587
zinc 2-(3-bromopropoxy)oxane
CID 175895645
2-(6-bromohex-2-ynoxy)oxane
CID 10801356
8-(oxan-2-yloxy)oct-2-yn-1-ol
CID 20521626

Frequently Asked Questions

What is the IUPAC name of 1-bromopentane;2-dodeca-5,11-diynoxyoxane;octa-1,7-diyne?
The IUPAC name of 1-bromopentane;2-dodeca-5,11-diynoxyoxane;octa-1,7-diyne (CID 161441664) is 1-bromopentane;2-dodeca-5,11-diynoxyoxane;octa-1,7-diyne.
What is the SMILES notation for 1-bromopentane;2-dodeca-5,11-diynoxyoxane;octa-1,7-diyne?
The canonical SMILES for 1-bromopentane;2-dodeca-5,11-diynoxyoxane;octa-1,7-diyne is C#CCCCCC#C.C#CCCCCC#CCCCCOC1CCCCO1.CCCCCBr.
What is the InChIKey of 1-bromopentane;2-dodeca-5,11-diynoxyoxane;octa-1,7-diyne?
The InChIKey is VZIUXDXUFFZAEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26O2.C8H10.C5H11Br/c1-2-3-4-5-6-7-8-9-10-12-15-18-17-14-11-13-16-19-17;1-3-5-7-8-6-4-2;1-2-3-4-5-6/h1,17H,3-6,9-16H2;1-2H,5-8H2;2-5H2,1H3.
What are the key properties of 1-bromopentane;2-dodeca-5,11-diynoxyoxane;octa-1,7-diyne?
1-bromopentane;2-dodeca-5,11-diynoxyoxane;octa-1,7-diyne has a molecular weight of 519.61 g/mol, XLogP of 8.28, 14 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromopentane;2-dodeca-5,11-diynoxyoxane;octa-1,7-diyne is sourced from PubChem (CID 161441664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).