4,4-bis[(Z)-oct-5-enoxy]butanoic acid;1-bromopentane

C25H47BrO4 — CID 175943916

IUPAC4,4-bis[(Z)-oct-5-enoxy]butanoic acid;1-bromopentane
SMILESCC/C=C\CCCCOC(CCC(=O)O)OCCCC/C=C\CC.CCCCCBr
InChIInChI=1S/C20H36O4.C5H11Br/c1-3-5-7-9-11-13-17-23-20(16-15-19(21)22)24-18-14-12-10-8-6-4-2;1-2-3-4-5-6/h5-8,20H,3-4,9-18H2,1-2H3,(H,21,22);2-5H2,1H3/b7-5-,8-6-;
InChIKeyFNTYDUPXXWYUBC-OVDGFJEXSA-N
MW491.55 g/mol
LogP8.06
Rot. Bonds20

About 4,4-bis[(Z)-oct-5-enoxy]butanoic acid;1-bromopentane

4,4-bis[(Z)-oct-5-enoxy]butanoic acid;1-bromopentane (PubChem CID 175943916) has the molecular formula C25H47BrO4 and a molecular weight of 491.55 g/mol. Its IUPAC name is 4,4-bis[(Z)-oct-5-enoxy]butanoic acid;1-bromopentane.

Molecular Properties

Compound Name4,4-bis[(Z)-oct-5-enoxy]butanoic acid;1-bromopentane
PubChem CID175943916
Molecular FormulaC25H47BrO4
Molecular Weight491.55 g/mol
Exact Mass490.27
IUPAC Name4,4-bis[(Z)-oct-5-enoxy]butanoic acid;1-bromopentane
SMILESCC/C=C\CCCCOC(CCC(=O)O)OCCCC/C=C\CC.CCCCCBr
InChIInChI=1S/C20H36O4.C5H11Br/c1-3-5-7-9-11-13-17-23-20(16-15-19(21)22)24-18-14-12-10-8-6-4-2;1-2-3-4-5-6/h5-8,20H,3-4,9-18H2,1-2H3,(H,21,22);2-5H2,1H3/b7-5-,8-6-;
InChIKeyFNTYDUPXXWYUBC-OVDGFJEXSA-N
XLogP8.06
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds20
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.55
LogP ≤ 58.06
H-Bond Donors ≤ 51
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

6-bromohexyl 4,4-bis[(Z)-oct-5-enoxy]butanoate
CID 164552232
9-bromo-1,1-bis[(Z)-oct-5-enoxy]nonane
CID 164551897
4,4-bis[(Z)-hex-3-enoxy]butanoic acid
CID 159140984
6-bromohexyl 6,6-bis[(Z)-non-3-enoxy]hexanoate
CID 164552313
7-bromoheptyl 4,4-bis[(Z)-oct-3-enoxy]butanoate
CID 164552328
(Z)-1-bromo-12,12-di(nonoxy)dodec-3-ene
CID 163205524
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
6-bromohexyl 4,4-bis[(3E,6E)-nona-3,6-dienoxy]butanoate
CID 167523667
nonyl 8-[2-[bis[6-[4,4-bis[(Z)-oct-5-enoxy]butanoyloxy]hexyl]amino]ethyl-(3-hydroxypropyl)amino]octanoate
CID 168955504
6-bromohexyl 6,6-bis[(E)-oct-2-enoxy]hexanoate
CID 164552461
6-[8,8-bis[(Z)-oct-5-enoxy]octyl-(2-hydroxyethyl)amino]hexyl 4,4-dioctoxybutanoate
CID 164552565

Frequently Asked Questions

What is the IUPAC name of 4,4-bis[(Z)-oct-5-enoxy]butanoic acid;1-bromopentane?
The IUPAC name of 4,4-bis[(Z)-oct-5-enoxy]butanoic acid;1-bromopentane (CID 175943916) is 4,4-bis[(Z)-oct-5-enoxy]butanoic acid;1-bromopentane.
What is the SMILES notation for 4,4-bis[(Z)-oct-5-enoxy]butanoic acid;1-bromopentane?
The canonical SMILES for 4,4-bis[(Z)-oct-5-enoxy]butanoic acid;1-bromopentane is CC/C=C\CCCCOC(CCC(=O)O)OCCCC/C=C\CC.CCCCCBr.
What is the InChIKey of 4,4-bis[(Z)-oct-5-enoxy]butanoic acid;1-bromopentane?
The InChIKey is FNTYDUPXXWYUBC-OVDGFJEXSA-N. The full InChI is InChI=1S/C20H36O4.C5H11Br/c1-3-5-7-9-11-13-17-23-20(16-15-19(21)22)24-18-14-12-10-8-6-4-2;1-2-3-4-5-6/h5-8,20H,3-4,9-18H2,1-2H3,(H,21,22);2-5H2,1H3/b7-5-,8-6-;.
What are the key properties of 4,4-bis[(Z)-oct-5-enoxy]butanoic acid;1-bromopentane?
4,4-bis[(Z)-oct-5-enoxy]butanoic acid;1-bromopentane has a molecular weight of 491.55 g/mol, XLogP of 8.06, 20 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-bis[(Z)-oct-5-enoxy]butanoic acid;1-bromopentane is sourced from PubChem (CID 175943916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).