6-bromohexyl 4,4-bis[(Z)-oct-5-enoxy]butanoate

C26H47BrO4 — CID 164552232

IUPAC6-bromohexyl 4,4-bis[(Z)-oct-5-enoxy]butanoate
SMILESCC/C=C\CCCCOC(CCC(=O)OCCCCCCBr)OCCCC/C=C\CC
InChIInChI=1S/C26H47BrO4/c1-3-5-7-9-12-17-23-30-26(31-24-18-13-10-8-6-4-2)20-19-25(28)29-22-16-14-11-15-21-27/h5-8,26H,3-4,9-24H2,1-2H3/b7-5-,8-6-
InChIKeyCRZPXFIHIIVHSI-SFECMWDFSA-N
MW503.56 g/mol
LogP7.90
Rot. Bonds23

About 6-bromohexyl 4,4-bis[(Z)-oct-5-enoxy]butanoate

6-bromohexyl 4,4-bis[(Z)-oct-5-enoxy]butanoate (PubChem CID 164552232) has the molecular formula C26H47BrO4 and a molecular weight of 503.56 g/mol. Its IUPAC name is 6-bromohexyl 4,4-bis[(Z)-oct-5-enoxy]butanoate.

Molecular Properties

Compound Name6-bromohexyl 4,4-bis[(Z)-oct-5-enoxy]butanoate
PubChem CID164552232
Molecular FormulaC26H47BrO4
Molecular Weight503.56 g/mol
Exact Mass502.27
IUPAC Name6-bromohexyl 4,4-bis[(Z)-oct-5-enoxy]butanoate
SMILESCC/C=C\CCCCOC(CCC(=O)OCCCCCCBr)OCCCC/C=C\CC
InChIInChI=1S/C26H47BrO4/c1-3-5-7-9-12-17-23-30-26(31-24-18-13-10-8-6-4-2)20-19-25(28)29-22-16-14-11-15-21-27/h5-8,26H,3-4,9-24H2,1-2H3/b7-5-,8-6-
InChIKeyCRZPXFIHIIVHSI-SFECMWDFSA-N
XLogP7.90
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds23
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.56
LogP ≤ 57.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

6-bromohexyl 4,4-bis[(3E,6E)-nona-3,6-dienoxy]butanoate
CID 167523667
7-bromoheptyl 4,4-bis[(Z)-oct-3-enoxy]butanoate
CID 164552328
4-[4-[4,4-bis[(Z)-oct-5-enoxy]butanoyloxy]butyl-(2-hydroxyethyl)amino]butyl 4,4-bis[(Z)-oct-5-enoxy]butanoate
CID 164552618
6-bromohexyl 6,6-bis[(Z)-non-3-enoxy]hexanoate
CID 164552313
nonyl 10-[6-[4,4-bis[(Z)-oct-5-enoxy]butanoyloxy]hexyl-(2-hydroxyethyl)amino]decanoate
CID 164552573
nonyl 10-[6-[4,4-bis[(Z)-oct-5-enoxy]butanoyloxy]hexyl-(3-hydroxypropyl)amino]decanoate
CID 164552687
4,4-bis[(Z)-oct-5-enoxy]butanoic acid;1-bromopentane
CID 175943916
9-bromo-1,1-bis[(Z)-oct-5-enoxy]nonane
CID 164551897
nonyl 8-[2-[bis[6-[4,4-bis[(Z)-oct-5-enoxy]butanoyloxy]hexyl]amino]ethyl-(3-hydroxypropyl)amino]octanoate
CID 168955504
4-bromobutyl 4-[(Z)-oct-5-enoxy]butanoate
CID 175496430
6-[8,8-bis[(Z)-oct-5-enoxy]octyl-(2-hydroxyethyl)amino]hexyl 4,4-dioctoxybutanoate
CID 164552565
[(E)-oct-2-enyl] 8-[6-[4,4-bis[(Z)-oct-5-enoxy]butanoyloxy]hexyl-(2-hydroxyethyl)amino]octanoate
CID 164552312

Frequently Asked Questions

What is the IUPAC name of 6-bromohexyl 4,4-bis[(Z)-oct-5-enoxy]butanoate?
The IUPAC name of 6-bromohexyl 4,4-bis[(Z)-oct-5-enoxy]butanoate (CID 164552232) is 6-bromohexyl 4,4-bis[(Z)-oct-5-enoxy]butanoate.
What is the SMILES notation for 6-bromohexyl 4,4-bis[(Z)-oct-5-enoxy]butanoate?
The canonical SMILES for 6-bromohexyl 4,4-bis[(Z)-oct-5-enoxy]butanoate is CC/C=C\CCCCOC(CCC(=O)OCCCCCCBr)OCCCC/C=C\CC.
What is the InChIKey of 6-bromohexyl 4,4-bis[(Z)-oct-5-enoxy]butanoate?
The InChIKey is CRZPXFIHIIVHSI-SFECMWDFSA-N. The full InChI is InChI=1S/C26H47BrO4/c1-3-5-7-9-12-17-23-30-26(31-24-18-13-10-8-6-4-2)20-19-25(28)29-22-16-14-11-15-21-27/h5-8,26H,3-4,9-24H2,1-2H3/b7-5-,8-6-.
What are the key properties of 6-bromohexyl 4,4-bis[(Z)-oct-5-enoxy]butanoate?
6-bromohexyl 4,4-bis[(Z)-oct-5-enoxy]butanoate has a molecular weight of 503.56 g/mol, XLogP of 7.90, 23 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromohexyl 4,4-bis[(Z)-oct-5-enoxy]butanoate is sourced from PubChem (CID 164552232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).