6-bromohexyl 6,6-bis[(E)-oct-2-enoxy]hexanoate

C28H51BrO4 — CID 164552461

IUPAC6-bromohexyl 6,6-bis[(E)-oct-2-enoxy]hexanoate
SMILESCCCCC/C=C/COC(CCCCC(=O)OCCCCCCBr)OC/C=C/CCCCC
InChIInChI=1S/C28H51BrO4/c1-3-5-7-9-12-19-25-32-28(33-26-20-13-10-8-6-4-2)22-16-15-21-27(30)31-24-18-14-11-17-23-29/h12-13,19-20,28H,3-11,14-18,21-26H2,1-2H3/b19-12+,20-13+
InChIKeyRHMYOIBCDAHGME-KVOOEGMKSA-N
MW531.62 g/mol
LogP8.68
Rot. Bonds25

About 6-bromohexyl 6,6-bis[(E)-oct-2-enoxy]hexanoate

6-bromohexyl 6,6-bis[(E)-oct-2-enoxy]hexanoate (PubChem CID 164552461) has the molecular formula C28H51BrO4 and a molecular weight of 531.62 g/mol. Its IUPAC name is 6-bromohexyl 6,6-bis[(E)-oct-2-enoxy]hexanoate.

Molecular Properties

Compound Name6-bromohexyl 6,6-bis[(E)-oct-2-enoxy]hexanoate
PubChem CID164552461
Molecular FormulaC28H51BrO4
Molecular Weight531.62 g/mol
Exact Mass530.30
IUPAC Name6-bromohexyl 6,6-bis[(E)-oct-2-enoxy]hexanoate
SMILESCCCCC/C=C/COC(CCCCC(=O)OCCCCCCBr)OC/C=C/CCCCC
InChIInChI=1S/C28H51BrO4/c1-3-5-7-9-12-19-25-32-28(33-26-20-13-10-8-6-4-2)22-16-15-21-27(30)31-24-18-14-11-17-23-29/h12-13,19-20,28H,3-11,14-18,21-26H2,1-2H3/b19-12+,20-13+
InChIKeyRHMYOIBCDAHGME-KVOOEGMKSA-N
XLogP8.68
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds25
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.62
LogP ≤ 58.68
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
[(Z)-dec-4-enyl] 7-bromoheptanoate
CID 164551896
7-bromoheptyl 4,4-bis[(Z)-oct-3-enoxy]butanoate
CID 164552328
7-bromoheptyl 4-[(Z)-non-2-enoxy]butanoate
CID 175496434
tetracosyl (Z)-icos-11-enoate
CID 72710761
[(Z)-octadec-9-enyl] hexatriacontanoate
CID 168953377
pentacosyl icos-13-enoate
CID 166098592
decyl docos-13-enoate
CID 54397897
octyl (E)-octadec-10-enoate
CID 21291230
tetradecyl (Z)-docos-13-enoate
CID 57485367
octacosyl (Z)-tetracos-15-enoate
CID 168953212
[(E)-hexadec-9-enyl] (E)-hexadec-9-enoate
CID 5364639

Frequently Asked Questions

What is the IUPAC name of 6-bromohexyl 6,6-bis[(E)-oct-2-enoxy]hexanoate?
The IUPAC name of 6-bromohexyl 6,6-bis[(E)-oct-2-enoxy]hexanoate (CID 164552461) is 6-bromohexyl 6,6-bis[(E)-oct-2-enoxy]hexanoate.
What is the SMILES notation for 6-bromohexyl 6,6-bis[(E)-oct-2-enoxy]hexanoate?
The canonical SMILES for 6-bromohexyl 6,6-bis[(E)-oct-2-enoxy]hexanoate is CCCCC/C=C/COC(CCCCC(=O)OCCCCCCBr)OC/C=C/CCCCC.
What is the InChIKey of 6-bromohexyl 6,6-bis[(E)-oct-2-enoxy]hexanoate?
The InChIKey is RHMYOIBCDAHGME-KVOOEGMKSA-N. The full InChI is InChI=1S/C28H51BrO4/c1-3-5-7-9-12-19-25-32-28(33-26-20-13-10-8-6-4-2)22-16-15-21-27(30)31-24-18-14-11-17-23-29/h12-13,19-20,28H,3-11,14-18,21-26H2,1-2H3/b19-12+,20-13+.
What are the key properties of 6-bromohexyl 6,6-bis[(E)-oct-2-enoxy]hexanoate?
6-bromohexyl 6,6-bis[(E)-oct-2-enoxy]hexanoate has a molecular weight of 531.62 g/mol, XLogP of 8.68, 25 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromohexyl 6,6-bis[(E)-oct-2-enoxy]hexanoate is sourced from PubChem (CID 164552461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).