6-bromohexyl 4,4-bis[(3E,6E)-nona-3,6-dienoxy]butanoate

C28H47BrO4 — CID 167523667

IUPAC6-bromohexyl 4,4-bis[(3E,6E)-nona-3,6-dienoxy]butanoate
SMILESCC/C=C/C/C=C/CCOC(CCC(=O)OCCCCCCBr)OCC/C=C/C/C=C/CC
InChIInChI=1S/C28H47BrO4/c1-3-5-7-9-11-14-19-25-32-28(33-26-20-15-12-10-8-6-4-2)22-21-27(30)31-24-18-16-13-17-23-29/h5-8,11-12,14-15,28H,3-4,9-10,13,16-26H2,1-2H3/b7-5+,8-6+,14-11+,15-12+
InChIKeyNJENGDWLAJBDSI-CUHPVKSJSA-N
MW527.58 g/mol
LogP8.23
Rot. Bonds23

About 6-bromohexyl 4,4-bis[(3E,6E)-nona-3,6-dienoxy]butanoate

6-bromohexyl 4,4-bis[(3E,6E)-nona-3,6-dienoxy]butanoate (PubChem CID 167523667) has the molecular formula C28H47BrO4 and a molecular weight of 527.58 g/mol. Its IUPAC name is 6-bromohexyl 4,4-bis[(3E,6E)-nona-3,6-dienoxy]butanoate.

Molecular Properties

Compound Name6-bromohexyl 4,4-bis[(3E,6E)-nona-3,6-dienoxy]butanoate
PubChem CID167523667
Molecular FormulaC28H47BrO4
Molecular Weight527.58 g/mol
Exact Mass526.27
IUPAC Name6-bromohexyl 4,4-bis[(3E,6E)-nona-3,6-dienoxy]butanoate
SMILESCC/C=C/C/C=C/CCOC(CCC(=O)OCCCCCCBr)OCC/C=C/C/C=C/CC
InChIInChI=1S/C28H47BrO4/c1-3-5-7-9-11-14-19-25-32-28(33-26-20-15-12-10-8-6-4-2)22-21-27(30)31-24-18-16-13-17-23-29/h5-8,11-12,14-15,28H,3-4,9-10,13,16-26H2,1-2H3/b7-5+,8-6+,14-11+,15-12+
InChIKeyNJENGDWLAJBDSI-CUHPVKSJSA-N
XLogP8.23
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds23
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.58
LogP ≤ 58.23
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[(Z)-oct-5-enoxy]butanoate
CID 164552232
7-bromoheptyl 4,4-bis[(Z)-oct-3-enoxy]butanoate
CID 164552328
6-[4-hydroxybutyl(6-hydroxyhexyl)amino]hexyl 4,4-bis[(3E,6E)-nona-3,6-dienoxy]butanoate
CID 167523648
6-bromohexyl 6,6-bis[(Z)-non-3-enoxy]hexanoate
CID 164552313
hex-3-enyl 8-bromooctanoate
CID 175496519
24-methylpentacosyl (9Z,12Z,15Z)-octadeca-9,12,15-trienoate
CID 166097941
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
9,9-dimethyldecyl decanoate;6,6-dimethylheptyl 4,4-dioctoxybutanoate;(6Z,9Z)-19,19-dimethylicosa-6,9-diene
CID 158773446
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
[(9Z,12Z,15Z)-octadeca-9,12,15-trienyl] octadecanoate
CID 56935960
4-bromobutyl 4-[(Z)-oct-5-enoxy]butanoate
CID 175496430

Frequently Asked Questions

What is the IUPAC name of 6-bromohexyl 4,4-bis[(3E,6E)-nona-3,6-dienoxy]butanoate?
The IUPAC name of 6-bromohexyl 4,4-bis[(3E,6E)-nona-3,6-dienoxy]butanoate (CID 167523667) is 6-bromohexyl 4,4-bis[(3E,6E)-nona-3,6-dienoxy]butanoate.
What is the SMILES notation for 6-bromohexyl 4,4-bis[(3E,6E)-nona-3,6-dienoxy]butanoate?
The canonical SMILES for 6-bromohexyl 4,4-bis[(3E,6E)-nona-3,6-dienoxy]butanoate is CC/C=C/C/C=C/CCOC(CCC(=O)OCCCCCCBr)OCC/C=C/C/C=C/CC.
What is the InChIKey of 6-bromohexyl 4,4-bis[(3E,6E)-nona-3,6-dienoxy]butanoate?
The InChIKey is NJENGDWLAJBDSI-CUHPVKSJSA-N. The full InChI is InChI=1S/C28H47BrO4/c1-3-5-7-9-11-14-19-25-32-28(33-26-20-15-12-10-8-6-4-2)22-21-27(30)31-24-18-16-13-17-23-29/h5-8,11-12,14-15,28H,3-4,9-10,13,16-26H2,1-2H3/b7-5+,8-6+,14-11+,15-12+.
What are the key properties of 6-bromohexyl 4,4-bis[(3E,6E)-nona-3,6-dienoxy]butanoate?
6-bromohexyl 4,4-bis[(3E,6E)-nona-3,6-dienoxy]butanoate has a molecular weight of 527.58 g/mol, XLogP of 8.23, 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[(3E,6E)-nona-3,6-dienoxy]butanoate is sourced from PubChem (CID 167523667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).