7-bromoheptyl 4,4-bis[(Z)-oct-3-enoxy]butanoate

C27H49BrO4 — CID 164552328

IUPAC7-bromoheptyl 4,4-bis[(Z)-oct-3-enoxy]butanoate
SMILESCCCC/C=C\CCOC(CCC(=O)OCCCCCCCBr)OCC/C=C\CCCC
InChIInChI=1S/C27H49BrO4/c1-3-5-7-9-13-18-24-31-27(32-25-19-14-10-8-6-4-2)21-20-26(29)30-23-17-15-11-12-16-22-28/h9-10,13-14,27H,3-8,11-12,15-25H2,1-2H3/b13-9-,14-10-
InChIKeySEJNQSCECJYFAI-FOIMCPNXSA-N
MW517.59 g/mol
LogP8.29
Rot. Bonds24

About 7-bromoheptyl 4,4-bis[(Z)-oct-3-enoxy]butanoate

7-bromoheptyl 4,4-bis[(Z)-oct-3-enoxy]butanoate (PubChem CID 164552328) has the molecular formula C27H49BrO4 and a molecular weight of 517.59 g/mol. Its IUPAC name is 7-bromoheptyl 4,4-bis[(Z)-oct-3-enoxy]butanoate.

Molecular Properties

Compound Name7-bromoheptyl 4,4-bis[(Z)-oct-3-enoxy]butanoate
PubChem CID164552328
Molecular FormulaC27H49BrO4
Molecular Weight517.59 g/mol
Exact Mass516.28
IUPAC Name7-bromoheptyl 4,4-bis[(Z)-oct-3-enoxy]butanoate
SMILESCCCC/C=C\CCOC(CCC(=O)OCCCCCCCBr)OCC/C=C\CCCC
InChIInChI=1S/C27H49BrO4/c1-3-5-7-9-13-18-24-31-27(32-25-19-14-10-8-6-4-2)21-20-26(29)30-23-17-15-11-12-16-22-28/h9-10,13-14,27H,3-8,11-12,15-25H2,1-2H3/b13-9-,14-10-
InChIKeySEJNQSCECJYFAI-FOIMCPNXSA-N
XLogP8.29
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds24
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.59
LogP ≤ 58.29
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 6,6-bis[(Z)-non-3-enoxy]hexanoate
CID 164552313
6-bromohexyl 4,4-bis[(3E,6E)-nona-3,6-dienoxy]butanoate
CID 167523667
6-bromohexyl 4,4-bis[(Z)-oct-5-enoxy]butanoate
CID 164552232
6-bromohexyl 6,6-bis[(E)-oct-2-enoxy]hexanoate
CID 164552461
[(Z)-dec-4-enyl] 7-bromoheptanoate
CID 164551896
[(E)-octadec-9-enyl] (Z)-tetradec-9-enoate
CID 91750325
hentriacontyl (Z)-tetradec-9-enoate
CID 166098214
tritriacontyl (Z)-tetradec-9-enoate
CID 166098560
octadecyl (E)-hexadec-11-enoate
CID 42607326
9,9-dimethyldecyl decanoate;6,6-dimethylheptyl 4,4-dioctoxybutanoate;(6Z,9Z)-19,19-dimethylicosa-6,9-diene
CID 158773446
bis[(E)-tetradec-9-enyl] butanedioate
CID 101280867
bis[(E)-dodec-7-enyl] butanedioate
CID 101280844

Frequently Asked Questions

What is the IUPAC name of 7-bromoheptyl 4,4-bis[(Z)-oct-3-enoxy]butanoate?
The IUPAC name of 7-bromoheptyl 4,4-bis[(Z)-oct-3-enoxy]butanoate (CID 164552328) is 7-bromoheptyl 4,4-bis[(Z)-oct-3-enoxy]butanoate.
What is the SMILES notation for 7-bromoheptyl 4,4-bis[(Z)-oct-3-enoxy]butanoate?
The canonical SMILES for 7-bromoheptyl 4,4-bis[(Z)-oct-3-enoxy]butanoate is CCCC/C=C\CCOC(CCC(=O)OCCCCCCCBr)OCC/C=C\CCCC.
What is the InChIKey of 7-bromoheptyl 4,4-bis[(Z)-oct-3-enoxy]butanoate?
The InChIKey is SEJNQSCECJYFAI-FOIMCPNXSA-N. The full InChI is InChI=1S/C27H49BrO4/c1-3-5-7-9-13-18-24-31-27(32-25-19-14-10-8-6-4-2)21-20-26(29)30-23-17-15-11-12-16-22-28/h9-10,13-14,27H,3-8,11-12,15-25H2,1-2H3/b13-9-,14-10-.
What are the key properties of 7-bromoheptyl 4,4-bis[(Z)-oct-3-enoxy]butanoate?
7-bromoheptyl 4,4-bis[(Z)-oct-3-enoxy]butanoate has a molecular weight of 517.59 g/mol, XLogP of 8.29, 24 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromoheptyl 4,4-bis[(Z)-oct-3-enoxy]butanoate is sourced from PubChem (CID 164552328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).