6-bromohexyl 6,6-bis[(Z)-non-3-enoxy]hexanoate

C30H55BrO4 — CID 164552313

IUPAC6-bromohexyl 6,6-bis[(Z)-non-3-enoxy]hexanoate
SMILESCCCCC/C=C\CCOC(CCCCC(=O)OCCCCCCBr)OCC/C=C\CCCCC
InChIInChI=1S/C30H55BrO4/c1-3-5-7-9-11-14-21-27-34-30(35-28-22-15-12-10-8-6-4-2)24-18-17-23-29(32)33-26-20-16-13-19-25-31/h11-12,14-15,30H,3-10,13,16-28H2,1-2H3/b14-11-,15-12-
InChIKeyIEGZUFBIKDEMJJ-GFCQZRJLSA-N
MW559.67 g/mol
LogP9.46
Rot. Bonds27

About 6-bromohexyl 6,6-bis[(Z)-non-3-enoxy]hexanoate

6-bromohexyl 6,6-bis[(Z)-non-3-enoxy]hexanoate (PubChem CID 164552313) has the molecular formula C30H55BrO4 and a molecular weight of 559.67 g/mol. Its IUPAC name is 6-bromohexyl 6,6-bis[(Z)-non-3-enoxy]hexanoate.

Molecular Properties

Compound Name6-bromohexyl 6,6-bis[(Z)-non-3-enoxy]hexanoate
PubChem CID164552313
Molecular FormulaC30H55BrO4
Molecular Weight559.67 g/mol
Exact Mass558.33
IUPAC Name6-bromohexyl 6,6-bis[(Z)-non-3-enoxy]hexanoate
SMILESCCCCC/C=C\CCOC(CCCCC(=O)OCCCCCCBr)OCC/C=C\CCCCC
InChIInChI=1S/C30H55BrO4/c1-3-5-7-9-11-14-21-27-34-30(35-28-22-15-12-10-8-6-4-2)24-18-17-23-29(32)33-26-20-16-13-19-25-31/h11-12,14-15,30H,3-10,13,16-28H2,1-2H3/b14-11-,15-12-
InChIKeyIEGZUFBIKDEMJJ-GFCQZRJLSA-N
XLogP9.46
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds27
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.67
LogP ≤ 59.46
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[(E)-oct-2-enoxy]hexanoate
CID 164552461
7-bromoheptyl 4,4-bis[(Z)-oct-3-enoxy]butanoate
CID 164552328
[(Z)-dec-4-enyl] 7-bromoheptanoate
CID 164551896
octyl 6,6-dioctoxyhexanoate
CID 118168748
6-bromohexyl 4,4-bis[(Z)-oct-5-enoxy]butanoate
CID 164552232
6-O-[(Z)-non-3-enyl] 1-O-nonyl hexanedioate
CID 91713684
hexacosyl icos-13-enoate
CID 166097796
octyl (E)-octadec-9-enoate
CID 6044893
pentatriacontyl icos-13-enoate
CID 166097693
[(Z)-octadec-9-enyl] hexatriacontanoate
CID 168953377
pentacosyl icos-13-enoate
CID 166098592
decyl docos-13-enoate
CID 54397897

Frequently Asked Questions

What is the IUPAC name of 6-bromohexyl 6,6-bis[(Z)-non-3-enoxy]hexanoate?
The IUPAC name of 6-bromohexyl 6,6-bis[(Z)-non-3-enoxy]hexanoate (CID 164552313) is 6-bromohexyl 6,6-bis[(Z)-non-3-enoxy]hexanoate.
What is the SMILES notation for 6-bromohexyl 6,6-bis[(Z)-non-3-enoxy]hexanoate?
The canonical SMILES for 6-bromohexyl 6,6-bis[(Z)-non-3-enoxy]hexanoate is CCCCC/C=C\CCOC(CCCCC(=O)OCCCCCCBr)OCC/C=C\CCCCC.
What is the InChIKey of 6-bromohexyl 6,6-bis[(Z)-non-3-enoxy]hexanoate?
The InChIKey is IEGZUFBIKDEMJJ-GFCQZRJLSA-N. The full InChI is InChI=1S/C30H55BrO4/c1-3-5-7-9-11-14-21-27-34-30(35-28-22-15-12-10-8-6-4-2)24-18-17-23-29(32)33-26-20-16-13-19-25-31/h11-12,14-15,30H,3-10,13,16-28H2,1-2H3/b14-11-,15-12-.
What are the key properties of 6-bromohexyl 6,6-bis[(Z)-non-3-enoxy]hexanoate?
6-bromohexyl 6,6-bis[(Z)-non-3-enoxy]hexanoate has a molecular weight of 559.67 g/mol, XLogP of 9.46, 27 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[(Z)-non-3-enoxy]hexanoate is sourced from PubChem (CID 164552313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).